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CHEMDIV-ZINC06722173

 MMsINC code: MMs01001657
Type: Neutral
Formula: C25H30N4O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NCc1ncccc1)C1CCC(CC1)C
InChI:   InChI=1/C25H30N4O2/c1-17-9-11-18(12-10-17)24(30)29-23(25(31)28-16-20-6-4-5-13-26-20)14-19-15-27-22-8-3-2-7-21(19)22/h2-8,13,15,17-18,23,27H,9-12,14,16H2,1H3,(H,28,31)(H,29,30)/t17-,18+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.08737  SlogP: 3.99927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944998  Sterimol/B1: 3.18942  Sterimol/B2: 5.14751  Sterimol/B3: 5.3918
  Sterimol/B4: 6.39477  Sterimol/L: 17.7639 
 
 Surface and Volume Properties
  Accessible surface: 675.371  Positive charged surface: 457.733  Negative charged surface: 215.099  Volume: 416.375
  Hydrophobic surface: 566.59  Hydrophilic surface: 108.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.