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ASINEX-ZINC04873630

 MMsINC code: MMs00391295
Type: Ionized
Formula: C19H30FN6+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)CC)CC(C)C
InChI:   InChI=1/C19H29FN6/c1-4-24-9-11-25(12-10-24)18(13-15(2)3)19-21-22-23-26(19)14-16-5-7-17(20)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -2.90459  SlogP: 1.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284568  Sterimol/B1: 4.8575  Sterimol/B2: 5.41968  Sterimol/B3: 5.61539
  Sterimol/B4: 7.7717  Sterimol/L: 13.7337 
 
 Surface and Volume Properties
  Accessible surface: 614.262  Positive charged surface: 403.718  Negative charged surface: 176.456  Volume: 369.625
  Hydrophobic surface: 492.094  Hydrophilic surface: 122.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00391293
ASINEX-ZINC04873630