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CHEMBRIDGE-ZINC01229351

 MMsINC code: MMs00691875
Type: Neutral
Formula: C21H30N2+2
SMILES:   [NH2+](C(c1ccccc1)c1ccccc1)C1CC[NH+](CC1)CCC
InChI:   InChI=1/C21H28N2/c1-2-15-23-16-13-20(14-17-23)22-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22H,2,13-17H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.485 g/mol  logS: -3.82375  SlogP: 1.8922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117259  Sterimol/B1: 3.3016  Sterimol/B2: 4.41413  Sterimol/B3: 4.68616
  Sterimol/B4: 6.99082  Sterimol/L: 17.062 
 
 Surface and Volume Properties
  Accessible surface: 622.922  Positive charged surface: 437.335  Negative charged surface: 185.587  Volume: 351.375
  Hydrophobic surface: 568.134  Hydrophilic surface: 54.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs00691876
CHEMBRIDGE-ZINC01229351