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IFLAB-ZINC02701525

 MMsINC code: MMs01996241
Type: Neutral
Formula: C23H22N4O
SMILES:   o1c2ncnc(N3CCN(CC3)C)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H22N4O/c1-26-12-14-27(15-13-26)22-20-19(17-8-4-2-5-9-17)21(18-10-6-3-7-11-18)28-23(20)25-16-24-22/h2-11,16H,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -7.60453  SlogP: 4.3086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10534  Sterimol/B1: 3.48176  Sterimol/B2: 3.83101  Sterimol/B3: 4.34896
  Sterimol/B4: 8.35236  Sterimol/L: 16.0338 
 
 Surface and Volume Properties
  Accessible surface: 602.508  Positive charged surface: 450.05  Negative charged surface: 149.185  Volume: 366.75
  Hydrophobic surface: 508.04  Hydrophilic surface: 94.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01996242
IFLAB-ZINC02701525