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ENAMINE-ZINC06110655

 MMsINC code: MMs01656424
Type: Neutral
Formula: C18H17N3O
SMILES:   O=C(NC1CCCc2c1cccc2)c1cc2nc[nH]c2cc1
InChI:   InChI=1/C18H17N3O/c22-18(13-8-9-16-17(10-13)20-11-19-16)21-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-11,15H,3,5,7H2,(H,19,20)(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -4.61947  SlogP: 3.46577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673357  Sterimol/B1: 2.40761  Sterimol/B2: 2.98551  Sterimol/B3: 4.30955
  Sterimol/B4: 7.2419  Sterimol/L: 16.0117 
 
 Surface and Volume Properties
  Accessible surface: 524.736  Positive charged surface: 333.774  Negative charged surface: 190.962  Volume: 283.875
  Hydrophobic surface: 442.285  Hydrophilic surface: 82.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.