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VITASM-ZINC02734820

 MMsINC code: MMs03951337
Type: Ionized
Formula: C20H34N2+2
SMILES:   [NH+]1(CC(CC(C1)C)C)C1CC[NH+](CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C20H32N2/c1-16-5-4-6-19(12-16)15-21-9-7-20(8-10-21)22-13-17(2)11-18(3)14-22/h4-6,12,17-18,20H,7-11,13-15H2,1-3H3/p+2/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.506 g/mol  logS: -3.28943  SlogP: 1.36952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940052  Sterimol/B1: 2.44423  Sterimol/B2: 3.88064  Sterimol/B3: 4.44485
  Sterimol/B4: 6.73059  Sterimol/L: 16.3747 
 
 Surface and Volume Properties
  Accessible surface: 604.776  Positive charged surface: 471.159  Negative charged surface: 133.617  Volume: 348.625
  Hydrophobic surface: 538.5  Hydrophilic surface: 66.276
 
 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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Parent related molecule:


MMs03951336
VITASM-ZINC02734820