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CHEMBRIDGE-ZINC04856149

 MMsINC code: MMs00803593
Type: Neutral
Formula: C17H21NO
SMILES:   O(C(C)C)c1ccccc1CNCc1ccccc1
InChI:   InChI=1/C17H21NO/c1-14(2)19-17-11-7-6-10-16(17)13-18-12-15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.59808  SlogP: 4.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130726  Sterimol/B1: 2.18944  Sterimol/B2: 2.91111  Sterimol/B3: 4.89921
  Sterimol/B4: 7.86526  Sterimol/L: 13.4836 
 
 Surface and Volume Properties
  Accessible surface: 537.122  Positive charged surface: 342.048  Negative charged surface: 195.073  Volume: 279.375
  Hydrophobic surface: 475.823  Hydrophilic surface: 61.299
 
 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


MMs00803594
CHEMBRIDGE-ZINC04856149