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CHEMBRIDGE-ZINC04745604

 MMsINC code: MMs00782592
Type: Neutral
Formula: C20H34N2+2
SMILES:   [NH+](Cc1ccccc1)(C)C1CC[NH+](CC1)C1CC(CCC1)C
InChI:   InChI=1/C20H32N2/c1-17-7-6-10-20(15-17)22-13-11-19(12-14-22)21(2)16-18-8-4-3-5-9-18/h3-5,8-9,17,19-20H,6-7,10-16H2,1-2H3/p+2/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.506 g/mol  logS: -3.64418  SlogP: 1.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538192  Sterimol/B1: 2.19658  Sterimol/B2: 3.39247  Sterimol/B3: 3.51798
  Sterimol/B4: 5.74138  Sterimol/L: 19.121 
 
 Surface and Volume Properties
  Accessible surface: 599.604  Positive charged surface: 475.978  Negative charged surface: 123.626  Volume: 350.25
  Hydrophobic surface: 539.262  Hydrophilic surface: 60.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00782593
CHEMBRIDGE-ZINC04745604