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CHEMDIV-ZINC03657619

 MMsINC code: MMs00915282
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C24H23N3O3/c1-15-7-6-10-20(25-15)26-23(28)21-18-8-4-5-9-19(18)24(29)27(2)22(21)16-11-13-17(30-3)14-12-16/h4-14,21-22H,1-3H3,(H,25,26,28)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.66467  SlogP: 4.04332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132045  Sterimol/B1: 2.70551  Sterimol/B2: 4.6324  Sterimol/B3: 4.7298
  Sterimol/B4: 8.09093  Sterimol/L: 18.4424 
 
 Surface and Volume Properties
  Accessible surface: 670.397  Positive charged surface: 447.901  Negative charged surface: 222.496  Volume: 386.75
  Hydrophobic surface: 599.357  Hydrophilic surface: 71.04
 
 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.