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CHEMDIV-ZINC04961917

 MMsINC code: MMs00974779
Type: Ionized
Formula: C24H27N4O3+
SMILES:   O1CCN(CC1)c1cc(NCC[NH+]2CCCC2)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C24H26N4O3/c29-23-16-5-1-2-6-17(16)24-21-20(23)18(25-7-10-27-8-3-4-9-27)15-19(22(21)26-31-24)28-11-13-30-14-12-28/h1-2,5-6,15,25H,3-4,7-14H2/p+1

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Potential Energy
Epot(MMFF94)=151.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -5.14163  SlogP: 1.9664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039303  Sterimol/B1: 3.12028  Sterimol/B2: 3.38204  Sterimol/B3: 3.70789
  Sterimol/B4: 12.0312  Sterimol/L: 17.3459 
 
 Surface and Volume Properties
  Accessible surface: 698.115  Positive charged surface: 528.617  Negative charged surface: 164.919  Volume: 401.875
  Hydrophobic surface: 582.842  Hydrophilic surface: 115.273
 
 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:


MMs00974778
CHEMDIV-ZINC04961917