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PUBCHEM-ZINC02012483

 MMsINC code: MMs02850133
Type: Neutral
Formula: C19H25N3O
SMILES:   O(C)c1ccc(N(Cc2ncccc2)CCN2CCCC2)cc1
InChI:   InChI=1/C19H25N3O/c1-23-19-9-7-18(8-10-19)22(15-14-21-12-4-5-13-21)16-17-6-2-3-11-20-17/h2-3,6-11H,4-5,12-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.47562  SlogP: 3.459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851666  Sterimol/B1: 2.11229  Sterimol/B2: 2.50526  Sterimol/B3: 4.38033
  Sterimol/B4: 11.2624  Sterimol/L: 14.5832 
 
 Surface and Volume Properties
  Accessible surface: 599.918  Positive charged surface: 460.701  Negative charged surface: 139.217  Volume: 326.375
  Hydrophobic surface: 570.638  Hydrophilic surface: 29.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02850134
PUBCHEM-ZINC02012483