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COMGENEX-ZINC04422384

 MMsINC code: MMs01138622
Type: Neutral
Formula: C24H30N4O3
SMILES:   O=C1N(CC)C(=Nc2c1cccc2)C(N(CCOC)C(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C24H30N4O3/c1-5-18-11-13-19(14-12-18)25-24(30)28(15-16-31-4)17(3)22-26-21-10-8-7-9-20(21)23(29)27(22)6-2/h7-14,17H,5-6,15-16H2,1-4H3,(H,25,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -5.60332  SlogP: 4.32367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155677  Sterimol/B1: 3.5079  Sterimol/B2: 4.96543  Sterimol/B3: 6.60584
  Sterimol/B4: 8.8577  Sterimol/L: 16.2627 
 
 Surface and Volume Properties
  Accessible surface: 719.742  Positive charged surface: 491.325  Negative charged surface: 228.417  Volume: 421.25
  Hydrophobic surface: 610.554  Hydrophilic surface: 109.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.