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CHEMBLOCK-ZINC02545824

 MMsINC code: MMs00532904
Type: Neutral
Formula: C15H17NO
SMILES:   O(CCN)c1ccccc1Cc1ccccc1
InChI:   InChI=1/C15H17NO/c16-10-11-17-15-9-5-4-8-14(15)12-13-6-2-1-3-7-13/h1-9H,10-12,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -2.92955  SlogP: 2.61487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16723  Sterimol/B1: 2.1213  Sterimol/B2: 2.71147  Sterimol/B3: 4.73402
  Sterimol/B4: 8.20906  Sterimol/L: 11.9714 
 
 Surface and Volume Properties
  Accessible surface: 462.816  Positive charged surface: 299.393  Negative charged surface: 163.422  Volume: 242.625
  Hydrophobic surface: 404.623  Hydrophilic surface: 58.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00532905
CHEMBLOCK-ZINC02545824