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CHEMDIV-ZINC04909585

 MMsINC code: MMs00964036
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCC(CC2)C)ccc1OC
InChI:   InChI=1/C25H29N3O3/c1-16-8-10-17(11-9-16)27-25(29)20-15-24(28-21-7-5-4-6-19(20)21)26-18-12-13-22(30-2)23(14-18)31-3/h4-7,12-17H,8-11H2,1-3H3,(H,26,28)(H,27,29)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -6.13825  SlogP: 5.3041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505145  Sterimol/B1: 2.90929  Sterimol/B2: 3.15467  Sterimol/B3: 4.87294
  Sterimol/B4: 10.8752  Sterimol/L: 18.4819 
 
 Surface and Volume Properties
  Accessible surface: 729.833  Positive charged surface: 529.314  Negative charged surface: 195.343  Volume: 414.875
  Hydrophobic surface: 633.244  Hydrophilic surface: 96.589
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.