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IFLAB-ZINC02701517

 MMsINC code: MMs01996237
Type: Neutral
Formula: C23H21N3O
SMILES:   o1c2ncnc(N3CCCCC3)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H21N3O/c1-4-10-17(11-5-1)19-20-22(26-14-8-3-9-15-26)24-16-25-23(20)27-21(19)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,8-9,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -8.31195  SlogP: 5.5471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116653  Sterimol/B1: 2.55065  Sterimol/B2: 3.55937  Sterimol/B3: 3.77722
  Sterimol/B4: 9.9704  Sterimol/L: 15.2647 
 
 Surface and Volume Properties
  Accessible surface: 579.768  Positive charged surface: 403.84  Negative charged surface: 172.837  Volume: 355.375
  Hydrophobic surface: 487.613  Hydrophilic surface: 92.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.