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CHEMDIV-ZINC06803316

 MMsINC code: MMs01030465
Type: Neutral
Formula: C27H25N3O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCc1c2c([nH]c1)cccc2)Cc1ccccc1
InChI:   InChI=1/C27H25N3O2/c31-27(32)26-23(17-28-15-14-20-16-29-24-12-6-4-10-21(20)24)22-11-5-7-13-25(22)30(26)18-19-8-2-1-3-9-19/h1-13,16,28-29H,14-15,17-18H2,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -5.31878  SlogP: 5.73417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406394  Sterimol/B1: 2.2864  Sterimol/B2: 3.85247  Sterimol/B3: 5.33907
  Sterimol/B4: 7.62261  Sterimol/L: 19.8584 
 
 Surface and Volume Properties
  Accessible surface: 721.924  Positive charged surface: 426.86  Negative charged surface: 285.515  Volume: 420
  Hydrophobic surface: 579.783  Hydrophilic surface: 142.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.