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COMGENEX-ZINC06773658

 MMsINC code: MMs01205600
Type: Neutral
Formula: C24H29N3O3
SMILES:   O=C1N(c2ccccc2CC)C(=O)N(c2c1cccc2)C(CC)C(=O)NC(CC)C
InChI:   InChI=1/C24H29N3O3/c1-5-16(4)25-22(28)19(7-3)26-21-15-11-9-13-18(21)23(29)27(24(26)30)20-14-10-8-12-17(20)6-2/h8-16,19H,5-7H2,1-4H3,(H,25,28)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.78321  SlogP: 4.52907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21027  Sterimol/B1: 4.01932  Sterimol/B2: 5.70667  Sterimol/B3: 6.27439
  Sterimol/B4: 7.08572  Sterimol/L: 14.8168 
 
 Surface and Volume Properties
  Accessible surface: 673.746  Positive charged surface: 415.281  Negative charged surface: 258.464  Volume: 405.125
  Hydrophobic surface: 544.489  Hydrophilic surface: 129.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.