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COMGENEX-ZINC04630997

 MMsINC code: MMs01153017
Type: Ionized
Formula: C24H33N4O3+
SMILES:   O=C1N(CCCOCC)C(Nc2cc(ccc2)C(=O)NCC[NH+](C)C)c2c1cccc2
InChI:   InChI=1/C24H32N4O3/c1-4-31-16-8-14-28-22(20-11-5-6-12-21(20)24(28)30)26-19-10-7-9-18(17-19)23(29)25-13-15-27(2)3/h5-7,9-12,17,22,26H,4,8,13-16H2,1-3H3,(H,25,29)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -3.7102  SlogP: 1.6495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951554  Sterimol/B1: 2.49253  Sterimol/B2: 2.86473  Sterimol/B3: 6.72042
  Sterimol/B4: 12.5922  Sterimol/L: 19.1015 
 
 Surface and Volume Properties
  Accessible surface: 781.104  Positive charged surface: 584.437  Negative charged surface: 196.667  Volume: 439.625
  Hydrophobic surface: 607.235  Hydrophilic surface: 173.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01153016
COMGENEX-ZINC04630997