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PUBCHEM-ZINC01846982

 MMsINC code: MMs02824413
Type: Neutral
Formula: C17H27N3O2
SMILES:   O=C(NCCN(CC)CC)c1ccc(NC(=O)CCC)cc1
InChI:   InChI=1/C17H27N3O2/c1-4-7-16(21)19-15-10-8-14(9-11-15)17(22)18-12-13-20(5-2)6-3/h8-11H,4-7,12-13H2,1-3H3,(H,18,22)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.422 g/mol  logS: -3.00976  SlogP: 2.4968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204616  Sterimol/B1: 3.19764  Sterimol/B2: 3.43956  Sterimol/B3: 3.61352
  Sterimol/B4: 6.69083  Sterimol/L: 20.1003 
 
 Surface and Volume Properties
  Accessible surface: 635.009  Positive charged surface: 453.145  Negative charged surface: 181.864  Volume: 324.125
  Hydrophobic surface: 476.603  Hydrophilic surface: 158.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02824414
PUBCHEM-ZINC01846982