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CHEMBRIDGE-ZINC04997211

 MMsINC code: MMs00824318
Type: Neutral
Formula: C17H19NO
SMILES:   O(CCN(C)C)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C17H19NO/c1-18(2)11-12-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.345 g/mol  logS: -3.94775  SlogP: 3.4301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126477  Sterimol/B1: 3.75757  Sterimol/B2: 3.94081  Sterimol/B3: 5.17218
  Sterimol/B4: 6.19496  Sterimol/L: 13.1271 
 
 Surface and Volume Properties
  Accessible surface: 504.79  Positive charged surface: 347.689  Negative charged surface: 146.028  Volume: 269.75
  Hydrophobic surface: 499.919  Hydrophilic surface: 4.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00824319
CHEMBRIDGE-ZINC04997211