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COMGENEX-ZINC04720406

 MMsINC code: MMs01155541
Type: Neutral
Formula: C24H29N4O3+
SMILES:   O(C)c1cc(ccc1)C(CC(=O)N1CCN(CC1)C(=O)C)c1n2c([nH+]c1)C=C(C=C
2)C
InChI:   InChI=1/C24H28N4O3/c1-17-7-8-28-22(16-25-23(28)13-17)21(19-5-4-6-20(14-19)31-3)15-24(30)27-11-9-26(10-12-27)18(2)29/h4-8,13-14,16,21H,9-12,15H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -2.9738  SlogP: 2.4111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986272  Sterimol/B1: 2.40463  Sterimol/B2: 2.97388  Sterimol/B3: 5.91204
  Sterimol/B4: 10.1115  Sterimol/L: 19.5145 
 
 Surface and Volume Properties
  Accessible surface: 735.725  Positive charged surface: 552.053  Negative charged surface: 183.672  Volume: 420.625
  Hydrophobic surface: 596.262  Hydrophilic surface: 139.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01155542
COMGENEX-ZINC04720406