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CHEMBRIDGE-ZINC02822152

 MMsINC code: MMs00719077
Type: Neutral
Formula: C19H25NO
SMILES:   O(CCNCc1ccccc1)c1ccccc1C(CC)C
InChI:   InChI=1/C19H25NO/c1-3-16(2)18-11-7-8-12-19(18)21-14-13-20-15-17-9-5-4-6-10-17/h4-12,16,20H,3,13-15H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -4.67623  SlogP: 4.6351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112071  Sterimol/B1: 2.25141  Sterimol/B2: 3.63031  Sterimol/B3: 3.83761
  Sterimol/B4: 8.31552  Sterimol/L: 14.9268 
 
 Surface and Volume Properties
  Accessible surface: 578.025  Positive charged surface: 389.689  Negative charged surface: 188.336  Volume: 315.625
  Hydrophobic surface: 525.773  Hydrophilic surface: 52.252
 
 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


MMs00719078
CHEMBRIDGE-ZINC02822152