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NCID-ZINC05208793

 MMsINC code: MMs02449273
Type: Tautomer
Formula: C21H38N2
SMILES:   N(C)(C)C1CCC2C3C(CCC12C)C1(C(N(CCC1)C)CC3)C
InChI:   InChI=1/C21H38N2/c1-20-12-6-14-23(5)19(20)9-7-15-16-8-10-18(22(3)4)21(16,2)13-11-17(15)20/h15-19H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=158.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.549 g/mol  logS: -3.00793  SlogP: 4.2534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137834  Sterimol/B1: 2.40661  Sterimol/B2: 3.09714  Sterimol/B3: 5.24314
  Sterimol/B4: 6.05266  Sterimol/L: 15.0427 
 
 Surface and Volume Properties
  Accessible surface: 537.437  Positive charged surface: 470.175  Negative charged surface: 67.2623  Volume: 351.25
  Hydrophobic surface: 508.675  Hydrophilic surface: 28.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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:


MMs02449272
NCID-ZINC05208793