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PUBCHEM-ZINC01341892

 MMsINC code: MMs02798050
Type: Neutral
Formula: C18H25N3O3
SMILES:   O1CCCC1CNC(=O)C1N(CCC1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C18H25N3O3/c1-13-5-2-6-14(11-13)20-18(23)21-9-3-8-16(21)17(22)19-12-15-7-4-10-24-15/h2,5-6,11,15-16H,3-4,7-10,12H2,1H3,(H,19,22)(H,20,23)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -3.21609  SlogP: 2.28652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491865  Sterimol/B1: 2.17446  Sterimol/B2: 2.88755  Sterimol/B3: 4.08825
  Sterimol/B4: 10.6905  Sterimol/L: 16.725 
 
 Surface and Volume Properties
  Accessible surface: 623.749  Positive charged surface: 455.431  Negative charged surface: 168.318  Volume: 328.125
  Hydrophobic surface: 552.856  Hydrophilic surface: 70.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.