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ENAMINE-ZINC04477565

 MMsINC code: MMs01540545
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1N(CC(=O)Nc2cc(C)c(cc2)C)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H23N3O3/c1-15-11-12-18(13-16(15)2)25-21(28)14-27-22(29)24(3,26-23(27)30)20-10-6-8-17-7-4-5-9-19(17)20/h4-13H,14H2,1-3H3,(H,25,28)(H,26,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -6.95175  SlogP: 4.17384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658956  Sterimol/B1: 2.80301  Sterimol/B2: 5.11291  Sterimol/B3: 5.27551
  Sterimol/B4: 5.55006  Sterimol/L: 18.8915 
 
 Surface and Volume Properties
  Accessible surface: 670.975  Positive charged surface: 384.966  Negative charged surface: 278.213  Volume: 386.75
  Hydrophobic surface: 536.193  Hydrophilic surface: 134.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.