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KEYORGANICS-ZINC01385880

 MMsINC code: MMs02096248
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(C)c1cc(ccc1)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C24H23N3O2/c1-16-11-12-20-21(13-16)26-23(25-20)22(14-17-7-4-3-5-8-17)27-24(28)18-9-6-10-19(15-18)29-2/h3-13,15,22H,14H2,1-2H3,(H,25,26)(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.9041  SlogP: 4.68919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674288  Sterimol/B1: 2.53354  Sterimol/B2: 3.64273  Sterimol/B3: 5.31359
  Sterimol/B4: 8.73361  Sterimol/L: 19.0768 
 
 Surface and Volume Properties
  Accessible surface: 681.233  Positive charged surface: 436.885  Negative charged surface: 244.348  Volume: 381.375
  Hydrophobic surface: 609.861  Hydrophilic surface: 71.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.