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ANALYTICONDISCOVERY-ZINC08300751

 MMsINC code: MMs00041969
Type: Ionized
Formula: C20H31N2+
SMILES:   [NH+]12CC(C(CC1CNCc1ccc(cc1)C(C)C)CC2)C=C
InChI:   InChI=1/C20H30N2/c1-4-17-14-22-10-9-19(17)11-20(22)13-21-12-16-5-7-18(8-6-16)15(2)3/h4-8,15,17,19-21H,1,9-14H2,2-3H3/p+1/t17-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.482 g/mol  logS: -3.84695  SlogP: 2.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927984  Sterimol/B1: 3.36233  Sterimol/B2: 4.1519  Sterimol/B3: 4.5573
  Sterimol/B4: 5.39783  Sterimol/L: 17.3482 
 
 Surface and Volume Properties
  Accessible surface: 613.082  Positive charged surface: 461.828  Negative charged surface: 151.253  Volume: 341.875
  Hydrophobic surface: 496.036  Hydrophilic surface: 117.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00041967
ANALYTICONDISCOVERY-ZINC08300751