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COMGENEX-ZINC04406600

 MMsINC code: MMs01136515
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1cc(ccc1)C1NC(=O)N(C2=C1C(=O)N(C2)CCc1ccccc1)CC=C
InChI:   InChI=1/C24H25N3O3/c1-3-13-27-20-16-26(14-12-17-8-5-4-6-9-17)23(28)21(20)22(25-24(27)29)18-10-7-11-19(15-18)30-2/h3-11,15,22H,1,12-14,16H2,2H3,(H,25,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.58744  SlogP: 3.38197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794529  Sterimol/B1: 2.49929  Sterimol/B2: 3.43901  Sterimol/B3: 4.38162
  Sterimol/B4: 12.8988  Sterimol/L: 16.2868 
 
 Surface and Volume Properties
  Accessible surface: 698.742  Positive charged surface: 452.677  Negative charged surface: 246.065  Volume: 396.875
  Hydrophobic surface: 551.099  Hydrophilic surface: 147.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.