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CHEMBRIDGE-ZINC00452984

 MMsINC code: MMs00619368
Type: Ionized
Formula: C20H34N2O+2
SMILES:   O(CC)c1ccc(cc1)C[NH+]1CC[NH+](CC1)C1CC(CCC1)C
InChI:   InChI=1/C20H32N2O/c1-3-23-20-9-7-18(8-10-20)16-21-11-13-22(14-12-21)19-6-4-5-17(2)15-19/h7-10,17,19H,3-6,11-16H2,1-2H3/p+2/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.505 g/mol  logS: -3.61823  SlogP: 1.2138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541544  Sterimol/B1: 3.00635  Sterimol/B2: 3.01005  Sterimol/B3: 4.28448
  Sterimol/B4: 6.63302  Sterimol/L: 19.5059 
 
 Surface and Volume Properties
  Accessible surface: 635.038  Positive charged surface: 514.729  Negative charged surface: 120.309  Volume: 355.75
  Hydrophobic surface: 552.043  Hydrophilic surface: 82.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00619367
CHEMBRIDGE-ZINC00452984