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CHEMDIV-ZINC04910735

 MMsINC code: MMs00964475
Type: Ionized
Formula: C24H29N4O2+
SMILES:   O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCC[NH+]2CCCC2)cc1
InChI:   InChI=1/C24H28N4O2/c1-2-30-19-11-9-18(10-12-19)26-23-17-21(20-7-3-4-8-22(20)27-23)24(29)25-13-16-28-14-5-6-15-28/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(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)=78.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -4.8546  SlogP: 2.7856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219264  Sterimol/B1: 2.75274  Sterimol/B2: 3.37127  Sterimol/B3: 4.4386
  Sterimol/B4: 9.13567  Sterimol/L: 23.1047 
 
 Surface and Volume Properties
  Accessible surface: 751.011  Positive charged surface: 531.588  Negative charged surface: 215.516  Volume: 412.875
  Hydrophobic surface: 617.118  Hydrophilic surface: 133.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00964474
CHEMDIV-ZINC04910735