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CHEMDIV-ZINC03625673

 MMsINC code: MMs00911815
Type: Neutral
Formula: C19H28N2O
SMILES:   O=C(NC1CCCC1)C(N1CC(CCC1)C)c1ccccc1
InChI:   InChI=1/C19H28N2O/c1-15-8-7-13-21(14-15)18(16-9-3-2-4-10-16)19(22)20-17-11-5-6-12-17/h2-4,9-10,15,17-18H,5-8,11-14H2,1H3,(H,20,22)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -3.34074  SlogP: 3.6139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975709  Sterimol/B1: 2.06208  Sterimol/B2: 3.42806  Sterimol/B3: 3.72883
  Sterimol/B4: 10.4747  Sterimol/L: 14.3479 
 
 Surface and Volume Properties
  Accessible surface: 576.675  Positive charged surface: 425.154  Negative charged surface: 151.522  Volume: 320.625
  Hydrophobic surface: 538.426  Hydrophilic surface: 38.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00911816
CHEMDIV-ZINC03625673