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PUBCHEM-ZINC00758022

 MMsINC code: MMs02737829
Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)CN1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C25H30N4O/c1-3-22-19(2)25(21-11-7-8-12-23(21)26-22)27-24(30)18-29-15-13-28(14-16-29)17-20-9-5-4-6-10-20/h4-12H,3,13-18H2,1-2H3,(H,26,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -4.53927  SlogP: 2.71119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058489  Sterimol/B1: 3.6568  Sterimol/B2: 4.07098  Sterimol/B3: 4.65002
  Sterimol/B4: 7.52781  Sterimol/L: 19.142 
 
 Surface and Volume Properties
  Accessible surface: 730.546  Positive charged surface: 498.809  Negative charged surface: 226.175  Volume: 422.25
  Hydrophobic surface: 644.747  Hydrophilic surface: 85.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02737828
PUBCHEM-ZINC00758022