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ASINEX-ZINC04230783

 MMsINC code: MMs00320183
Type: Ionized
Formula: C21H27N6O+
SMILES:   O1CC[NH+](CC1)C(c1cc2c(nccc2)cc1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C21H26N6O/c1-2-6-18(7-3-1)27-21(23-24-25-27)20(26-11-13-28-14-12-26)17-8-9-19-16(15-17)5-4-10-22-19/h4-5,8-10,15,18,20H,1-3,6-7,11-14H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.488 g/mol  logS: -3.02741  SlogP: 1.922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175879  Sterimol/B1: 2.7609  Sterimol/B2: 2.98275  Sterimol/B3: 5.63523
  Sterimol/B4: 10.0233  Sterimol/L: 13.92 
 
 Surface and Volume Properties
  Accessible surface: 617.726  Positive charged surface: 446.518  Negative charged surface: 136.462  Volume: 375.625
  Hydrophobic surface: 543.651  Hydrophilic surface: 74.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00320182
ASINEX-ZINC04230783