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IBS-ZINC06671898

 MMsINC code: MMs01965938
Type: Ionized
Formula: C21H28N5O2+
SMILES:   O1CC[NH+](CC1)CCn1c2ncnc(Nc3cc(OC)ccc3)c2c(C)c1C
InChI:   InChI=1/C21H27N5O2/c1-15-16(2)26(8-7-25-9-11-28-12-10-25)21-19(15)20(22-14-23-21)24-17-5-4-6-18(13-17)27-3/h4-6,13-14H,7-12H2,1-3H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -4.32951  SlogP: 1.98184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271312  Sterimol/B1: 2.4238  Sterimol/B2: 3.24797  Sterimol/B3: 3.4596
  Sterimol/B4: 9.11914  Sterimol/L: 19.3376 
 
 Surface and Volume Properties
  Accessible surface: 676.87  Positive charged surface: 529.594  Negative charged surface: 142.084  Volume: 385.625
  Hydrophobic surface: 574.906  Hydrophilic surface: 101.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01965937
IBS-ZINC06671898