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VITASM-ZINC02734713

 MMsINC code: MMs03951285
Type: Ionized
Formula: C20H34N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C(CC)C)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C20H32N2/c1-3-17(2)21-13-15-22(16-14-21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-8,17,19-20H,3,9-16H2,1-2H3/p+2/t17-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.506 g/mol  logS: -3.31587  SlogP: 1.2947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650925  Sterimol/B1: 2.24154  Sterimol/B2: 3.28961  Sterimol/B3: 4.27175
  Sterimol/B4: 6.16831  Sterimol/L: 18.8199 
 
 Surface and Volume Properties
  Accessible surface: 603.863  Positive charged surface: 459.455  Negative charged surface: 144.408  Volume: 351.375
  Hydrophobic surface: 537.952  Hydrophilic surface: 65.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03951284
VITASM-ZINC02734713