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CHEMBRIDGE-ZINC04817295

 MMsINC code: MMs00790747
Type: Ionized
Formula: C23H29N4O+
SMILES:   O(C)c1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCC[NH+](CC)CC
InChI:   InChI=1/C23H28N4O/c1-4-25(5-2)15-8-16-26-22(18-11-13-19(28-3)14-12-18)17-27-21-10-7-6-9-20(21)24-23(26)27/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -5.26267  SlogP: 3.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104501  Sterimol/B1: 2.36893  Sterimol/B2: 2.37682  Sterimol/B3: 5.43943
  Sterimol/B4: 11.9783  Sterimol/L: 16.547 
 
 Surface and Volume Properties
  Accessible surface: 700.706  Positive charged surface: 491.665  Negative charged surface: 209.042  Volume: 398.25
  Hydrophobic surface: 598.835  Hydrophilic surface: 101.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00790746
CHEMBRIDGE-ZINC04817295