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CHEMDIV-ZINC04910719

 MMsINC code: MMs00964466
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCCCOC(C)C)cc1
InChI:   InChI=1/C24H29N3O3/c1-4-29-19-12-10-18(11-13-19)26-23-16-21(20-8-5-6-9-22(20)27-23)24(28)25-14-7-15-30-17(2)3/h5-6,8-13,16-17H,4,7,14-15H2,1-3H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.42755  SlogP: 4.922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162142  Sterimol/B1: 2.66647  Sterimol/B2: 3.31629  Sterimol/B3: 3.56196
  Sterimol/B4: 10.1947  Sterimol/L: 23.2054 
 
 Surface and Volume Properties
  Accessible surface: 771.925  Positive charged surface: 521.12  Negative charged surface: 245.399  Volume: 412.75
  Hydrophobic surface: 618.521  Hydrophilic surface: 153.404
 
 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.