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ENAMINE-ZINC03504453

 MMsINC code: MMs01478806
Type: Neutral
Formula: C19H24N2O2
SMILES:   o1cccc1C(N1CCCCC1)CNC(=O)c1ccccc1C
InChI:   InChI=1/C19H24N2O2/c1-15-8-3-4-9-16(15)19(22)20-14-17(18-10-7-13-23-18)21-11-5-2-6-12-21/h3-4,7-10,13,17H,2,5-6,11-12,14H2,1H3,(H,20,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -4.17644  SlogP: 3.64052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981306  Sterimol/B1: 2.98547  Sterimol/B2: 3.32497  Sterimol/B3: 4.5641
  Sterimol/B4: 7.46366  Sterimol/L: 14.9311 
 
 Surface and Volume Properties
  Accessible surface: 577.835  Positive charged surface: 375.923  Negative charged surface: 201.912  Volume: 320.5
  Hydrophobic surface: 549.955  Hydrophilic surface: 27.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01478807
ENAMINE-ZINC03504453