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CHEMDIV-ZINC06785215

 MMsINC code: MMs01023175
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C1Nc2cc(ccc2NC1C(C)C)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C18H25N3O2/c1-11(2)16-17(22)20-15-10-13(4-5-14(15)19-16)18(23)21-8-6-12(3)7-9-21/h4-5,10-12,16,19H,6-9H2,1-3H3,(H,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -3.57253  SlogP: 2.9473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971764  Sterimol/B1: 2.49138  Sterimol/B2: 2.81505  Sterimol/B3: 4.83409
  Sterimol/B4: 7.11087  Sterimol/L: 14.8597 
 
 Surface and Volume Properties
  Accessible surface: 547.572  Positive charged surface: 393.848  Negative charged surface: 153.724  Volume: 314.25
  Hydrophobic surface: 382.678  Hydrophilic surface: 164.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.