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PUBCHEM-ZINC06145214

 MMsINC code: MMs03562444
Type: Neutral
Formula: C17H26N2O
SMILES:   OC12C(N(C)C(CC1NC)c1ccccc1)CCCC2
InChI:   InChI=1/C17H26N2O/c1-18-15-12-14(13-8-4-3-5-9-13)19(2)16-10-6-7-11-17(15,16)20/h3-5,8-9,14-16,18,20H,6-7,10-12H2,1-2H3/t14-,15-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.12726  SlogP: 2.4204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137802  Sterimol/B1: 2.32569  Sterimol/B2: 3.2575  Sterimol/B3: 4.05103
  Sterimol/B4: 8.52188  Sterimol/L: 14.1809 
 
 Surface and Volume Properties
  Accessible surface: 505.811  Positive charged surface: 397.237  Negative charged surface: 108.574  Volume: 292.125
  Hydrophobic surface: 468.916  Hydrophilic surface: 36.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03562445
PUBCHEM-ZINC06145214