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ENAMINE-ZINC03353703

 MMsINC code: MMs01391241
Type: Neutral
Formula: C18H25N3O
SMILES:   O=C(N1CCN(CC1)CCC)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C18H25N3O/c1-4-7-20-8-10-21(11-9-20)18(22)15-5-6-17-16(12-15)13(2)14(3)19-17/h5-6,12,19H,4,7-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -2.76449  SlogP: 2.95254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779808  Sterimol/B1: 2.57356  Sterimol/B2: 2.72069  Sterimol/B3: 4.76202
  Sterimol/B4: 7.82772  Sterimol/L: 16.6268 
 
 Surface and Volume Properties
  Accessible surface: 577.065  Positive charged surface: 410.2  Negative charged surface: 161.64  Volume: 313.375
  Hydrophobic surface: 491.119  Hydrophilic surface: 85.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01391242
ENAMINE-ZINC03353703