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CHEMBRIDGE-ZINC02940017

 MMsINC code: MMs00742748
Type: Neutral
Formula: C24H27N3O4
SMILES:   O=C1N(C(C)(C)C)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C(=O)NC(C)(C)
C
InChI:   InChI=1/C24H27N3O4/c1-23(2,3)26-20(29)14-8-7-9-16(12-14)25-19(28)15-10-11-17-18(13-15)22(31)27(21(17)30)24(4,5)6/h7-13H,1-6H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -6.01411  SlogP: 3.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257252  Sterimol/B1: 2.20495  Sterimol/B2: 2.93324  Sterimol/B3: 5.11756
  Sterimol/B4: 7.8351  Sterimol/L: 21.2026 
 
 Surface and Volume Properties
  Accessible surface: 709.805  Positive charged surface: 430.201  Negative charged surface: 279.604  Volume: 408.375
  Hydrophobic surface: 492.213  Hydrophilic surface: 217.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.