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PUBCHEM-ZINC04700131

 MMsINC code: MMs03159848
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C(NCC1N(CCC1)CC)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C17H25N3O2/c1-3-20-10-4-5-15(20)12-19-17(22)16(21)18-11-14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3,(H,18,21)(H,19,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -2.95498  SlogP: 1.47812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364195  Sterimol/B1: 2.37773  Sterimol/B2: 3.11677  Sterimol/B3: 4.03397
  Sterimol/B4: 6.67518  Sterimol/L: 19.4273 
 
 Surface and Volume Properties
  Accessible surface: 610.754  Positive charged surface: 428.792  Negative charged surface: 181.962  Volume: 315
  Hydrophobic surface: 485.754  Hydrophilic surface: 125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03159849
PUBCHEM-ZINC04700131