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NCID-ZINC01561798

 MMsINC code: MMs02223906
Type: Neutral
Formula: C25H32N8O2
SMILES:   O=C(Nc1ccc(cc1)C1=NC(CN1)C)NCCCNC(=O)Nc1ccc(cc1)C1=NC(CN1)C
InChI:   InChI=1/C25H32N8O2/c1-16-14-28-22(30-16)18-4-8-20(9-5-18)32-24(34)26-12-3-13-27-25(35)33-21-10-6-19(7-11-21)23-29-15-17(2)31-23/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)(H2,26,32,34)(H2,27,33,35)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.585 g/mol  logS: -4.90151  SlogP: 2.4965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100248  Sterimol/B1: 2.31073  Sterimol/B2: 3.38938  Sterimol/B3: 3.47609
  Sterimol/B4: 7.59148  Sterimol/L: 29.3184 
 
 Surface and Volume Properties
  Accessible surface: 866.86  Positive charged surface: 636.318  Negative charged surface: 230.542  Volume: 464.375
  Hydrophobic surface: 596.602  Hydrophilic surface: 270.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.