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COMGENEX-ZINC06696366

 MMsINC code: MMs01188122
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)N1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C24H27N3O4/c1-17-7-9-19(10-8-17)20-16-22(31-26-20)23(28)25-21(15-18-5-3-2-4-6-18)24(29)27-11-13-30-14-12-27/h2-10,21-22H,11-16H2,1H3,(H,25,28)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.78202  SlogP: 2.07429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107266  Sterimol/B1: 2.73184  Sterimol/B2: 4.7463  Sterimol/B3: 5.60783
  Sterimol/B4: 6.50657  Sterimol/L: 18.8039 
 
 Surface and Volume Properties
  Accessible surface: 676.101  Positive charged surface: 431.387  Negative charged surface: 244.714  Volume: 407.25
  Hydrophobic surface: 562.254  Hydrophilic surface: 113.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.