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CHEMDIV-ZINC06942910

 MMsINC code: MMs01066822
Type: Neutral
Formula: C18H21N3O
SMILES:   O=C(NCCC=1CCCCC=1)c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C18H21N3O/c22-18(19-12-11-14-7-3-1-4-8-14)17-13-16(20-21-17)15-9-5-2-6-10-15/h2,5-7,9-10,13H,1,3-4,8,11-12H2,(H,19,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -4.4825  SlogP: 3.697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261759  Sterimol/B1: 3.40989  Sterimol/B2: 3.4679  Sterimol/B3: 3.54361
  Sterimol/B4: 4.05711  Sterimol/L: 20.2596 
 
 Surface and Volume Properties
  Accessible surface: 587.07  Positive charged surface: 375.488  Negative charged surface: 211.582  Volume: 303.25
  Hydrophobic surface: 465.401  Hydrophilic surface: 121.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.