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CHEMDIV-ZINC00218394

 MMsINC code: MMs00842573
Type: Neutral
Formula: C20H28N2O
SMILES:   O=C(NC1CCCC(C)C1C)CCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C20H28N2O/c1-14-7-6-9-18(15(14)2)21-20(23)12-11-16-13-22(3)19-10-5-4-8-17(16)19/h4-5,8,10,13-15,18H,6-7,9,11-12H2,1-3H3,(H,21,23)/t14-,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -3.84644  SlogP: 4.41097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445832  Sterimol/B1: 2.49584  Sterimol/B2: 3.5526  Sterimol/B3: 4.53389
  Sterimol/B4: 6.2551  Sterimol/L: 17.6309 
 
 Surface and Volume Properties
  Accessible surface: 609.67  Positive charged surface: 436.716  Negative charged surface: 167.821  Volume: 336.5
  Hydrophobic surface: 522.087  Hydrophilic surface: 87.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.