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IBS-ZINC02139653

 MMsINC code: MMs01794594
Type: Ionized
Formula: C21H38NO2+
SMILES:   OC1CC2CCC3C4CCC([NH2+]CCO)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H37NO2/c1-20-9-7-15(24)13-14(20)3-4-16-17-5-6-19(22-11-12-23)21(17,2)10-8-18(16)20/h14-19,22-24H,3-13H2,1-2H3/p+1/t14-,15+,16-,17-,18+,19-,20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=82.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.54 g/mol  logS: -4.39497  SlogP: 2.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13651  Sterimol/B1: 2.52381  Sterimol/B2: 3.45212  Sterimol/B3: 5.57347
  Sterimol/B4: 5.62322  Sterimol/L: 16.5378 
 
 Surface and Volume Properties
  Accessible surface: 570.666  Positive charged surface: 473.756  Negative charged surface: 96.9099  Volume: 364.625
  Hydrophobic surface: 452.202  Hydrophilic surface: 118.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 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:


MMs01794593
IBS-ZINC02139653