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ASINEX-ZINC04968723

 MMsINC code: MMs00417804
Type: Ionized
Formula: C15H30N3O+
SMILES:   O=C(N1CC(CCC1)C)C(N1CC[NH+](CC1)CC)C
InChI:   InChI=1/C15H29N3O/c1-4-16-8-10-17(11-9-16)14(3)15(19)18-7-5-6-13(2)12-18/h13-14H,4-12H2,1-3H3/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.425 g/mol  logS: -1.18769  SlogP: -0.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635285  Sterimol/B1: 3.18929  Sterimol/B2: 3.51878  Sterimol/B3: 4.1146
  Sterimol/B4: 4.99439  Sterimol/L: 16.8849 
 
 Surface and Volume Properties
  Accessible surface: 538.659  Positive charged surface: 451.579  Negative charged surface: 87.08  Volume: 296.5
  Hydrophobic surface: 431.042  Hydrophilic surface: 107.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00417803
ASINEX-ZINC04968723