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CHEMDIV-ZINC04910444

 MMsINC code: MMs00964338
Type: Ionized
Formula: C24H31N4O+
SMILES:   O=C(NCC[NH+](CC)CC)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C24H30N4O/c1-4-18-11-13-19(14-12-18)26-23-17-21(20-9-7-8-10-22(20)27-23)24(29)25-15-16-28(5-2)6-3/h7-14,17H,4-6,15-16H2,1-3H3,(H,25,29)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -5.56819  SlogP: 3.19527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400754  Sterimol/B1: 2.31213  Sterimol/B2: 3.25917  Sterimol/B3: 5.26946
  Sterimol/B4: 9.25508  Sterimol/L: 21.4624 
 
 Surface and Volume Properties
  Accessible surface: 744.32  Positive charged surface: 506.08  Negative charged surface: 233.603  Volume: 416.25
  Hydrophobic surface: 590.574  Hydrophilic surface: 153.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00964337
CHEMDIV-ZINC04910444