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CHEMBLOCK-ZINC00098712

 MMsINC code: MMs00497378
Type: Ionized
Formula: C18H29N3O+2
SMILES:   O1CC[NH+](CC1)Cc1c2cc(ccc2[nH]c1CC[NH+](C)C)C
InChI:   InChI=1/C18H27N3O/c1-14-4-5-17-15(12-14)16(13-21-8-10-22-11-9-21)18(19-17)6-7-20(2)3/h4-5,12,19H,6-11,13H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -2.34869  SlogP: -0.15521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942495  Sterimol/B1: 2.44022  Sterimol/B2: 3.13438  Sterimol/B3: 4.62414
  Sterimol/B4: 9.96847  Sterimol/L: 14.9238 
 
 Surface and Volume Properties
  Accessible surface: 596.077  Positive charged surface: 495.864  Negative charged surface: 97.5069  Volume: 332.625
  Hydrophobic surface: 486.591  Hydrophilic surface: 109.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00497377
CHEMBLOCK-ZINC00098712