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CHEMDIV-ZINC04057007

 MMsINC code: MMs00924345
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(CC)c1ccc(cc1)CN1C(c2c(cccc2)C1=O)C(=O)NCc1cccnc1
InChI:   InChI=1/C24H23N3O3/c1-2-30-19-11-9-17(10-12-19)16-27-22(20-7-3-4-8-21(20)24(27)29)23(28)26-15-18-6-5-13-25-14-18/h3-14,22H,2,15-16H2,1H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.37524  SlogP: 4.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107155  Sterimol/B1: 2.89829  Sterimol/B2: 3.88442  Sterimol/B3: 5.89989
  Sterimol/B4: 9.08301  Sterimol/L: 18.514 
 
 Surface and Volume Properties
  Accessible surface: 705.734  Positive charged surface: 453.375  Negative charged surface: 252.359  Volume: 392.125
  Hydrophobic surface: 586.726  Hydrophilic surface: 119.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.