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PUBCHEM-ZINC06569895

 MMsINC code: MMs03802389
Type: Neutral
Formula: C23H28N4O2
SMILES:   Oc1c2ncccc2c(cc1)CNc1ccc(cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C23H28N4O2/c1-3-27(4-2)15-14-25-23(29)17-7-10-19(11-8-17)26-16-18-9-12-21(28)22-20(18)6-5-13-24-22/h5-13,26,28H,3-4,14-16H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -3.87427  SlogP: 3.8905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394743  Sterimol/B1: 2.1992  Sterimol/B2: 3.21244  Sterimol/B3: 5.00069
  Sterimol/B4: 7.16064  Sterimol/L: 21.9875 
 
 Surface and Volume Properties
  Accessible surface: 728.849  Positive charged surface: 497.91  Negative charged surface: 227.427  Volume: 398.5
  Hydrophobic surface: 555.208  Hydrophilic surface: 173.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03802390
PUBCHEM-ZINC06569895