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CHEMBRIDGE-ZINC02845379

 MMsINC code: MMs00725563
Type: Neutral
Formula: C19H25NO
SMILES:   O(CCCNC)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C19H25NO/c1-19(2,16-8-5-4-6-9-16)17-10-12-18(13-11-17)21-15-7-14-20-3/h4-6,8-13,20H,7,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -4.55079  SlogP: 4.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711941  Sterimol/B1: 2.54341  Sterimol/B2: 3.81797  Sterimol/B3: 4.34637
  Sterimol/B4: 7.41398  Sterimol/L: 17.1399 
 
 Surface and Volume Properties
  Accessible surface: 578.808  Positive charged surface: 416.565  Negative charged surface: 162.242  Volume: 311.5
  Hydrophobic surface: 516.333  Hydrophilic surface: 62.475
 
 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


MMs00725564
CHEMBRIDGE-ZINC02845379