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CHEMDIV-ZINC04760802

 MMsINC code: MMs00948327
Type: Ionized
Formula: C24H29N4O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1c2c(cccc2)c(nc1)Nc1ccccc1OC
InChI:   InChI=1/C24H28N4O3/c1-30-22-10-5-4-9-21(22)27-23-19-8-3-2-7-18(19)20(17-26-23)24(29)25-11-6-12-28-13-15-31-16-14-28/h2-5,7-10,17H,6,11-16H2,1H3,(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)=112.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.49946  SlogP: 2.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045174  Sterimol/B1: 3.11522  Sterimol/B2: 5.27374  Sterimol/B3: 5.70647
  Sterimol/B4: 7.49743  Sterimol/L: 21.5803 
 
 Surface and Volume Properties
  Accessible surface: 747.646  Positive charged surface: 563.582  Negative charged surface: 172.379  Volume: 422.125
  Hydrophobic surface: 649.079  Hydrophilic surface: 98.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00948326
CHEMDIV-ZINC04760802