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VITASM-ZINC02734714

 MMsINC code: MMs03951287
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.93 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: 0.0898735  Sterimol/B1: 3.23198  Sterimol/B2: 4.02459  Sterimol/B3: 4.33947
  Sterimol/B4: 5.79228  Sterimol/L: 17.4468 
 
 Surface and Volume Properties
  Accessible surface: 591.825  Positive charged surface: 448.213  Negative charged surface: 143.612  Volume: 349
  Hydrophobic surface: 534.357  Hydrophilic surface: 57.468
 
 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:


MMs03951286
VITASM-ZINC02734714