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COMGENEX-ZINC04382170

 MMsINC code: MMs01135730
Type: Ionized
Formula: C24H29N4O3+
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N1CC[NH+](CC1)CC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H28N4O3/c1-3-26-8-10-27(11-9-26)24(29)14-19(18-4-5-21-22(13-18)31-16-30-21)20-15-25-23-12-17(2)6-7-28(20)23/h4-7,12-13,15,19H,3,8-11,14,16H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -3.02968  SlogP: 1.7684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899794  Sterimol/B1: 3.53916  Sterimol/B2: 3.55433  Sterimol/B3: 5.09327
  Sterimol/B4: 8.96902  Sterimol/L: 19.5248 
 
 Surface and Volume Properties
  Accessible surface: 716.078  Positive charged surface: 522.365  Negative charged surface: 193.714  Volume: 413.375
  Hydrophobic surface: 570.116  Hydrophilic surface: 145.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01135728
COMGENEX-ZINC04382170