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NCID-ZINC05064527

 MMsINC code: MMs02435899
Type: Tautomer
Formula: C21H32N2
SMILES:   N(CCC(C(CC)C)(CN)c1c2c(ccc1)cccc2)(CC)C
InChI:   InChI=1/C21H32N2/c1-5-17(3)21(16-22,14-15-23(4)6-2)20-13-9-11-18-10-7-8-12-19(18)20/h7-13,17H,5-6,14-16,22H2,1-4H3/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.501 g/mol  logS: -5.03801  SlogP: 4.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39431  Sterimol/B1: 2.31991  Sterimol/B2: 2.86979  Sterimol/B3: 7.72874
  Sterimol/B4: 7.84572  Sterimol/L: 13.1957 
 
 Surface and Volume Properties
  Accessible surface: 571.526  Positive charged surface: 412.832  Negative charged surface: 152.756  Volume: 345.625
  Hydrophobic surface: 469.881  Hydrophilic surface: 101.645
 
 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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Parent related molecule:


MMs02435898
NCID-ZINC05064527