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CHEMDIV-ZINC04910587

 MMsINC code: MMs00964408
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCCCCC2)cc1
InChI:   InChI=1/C25H29N3O2/c1-2-30-20-15-13-19(14-16-20)26-24-17-22(21-11-7-8-12-23(21)28-24)25(29)27-18-9-5-3-4-6-10-18/h7-8,11-18H,2-6,9-10H2,1H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -6.41508  SlogP: 5.8297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259934  Sterimol/B1: 3.17415  Sterimol/B2: 3.60018  Sterimol/B3: 3.73537
  Sterimol/B4: 8.27648  Sterimol/L: 21.766 
 
 Surface and Volume Properties
  Accessible surface: 721.237  Positive charged surface: 484.388  Negative charged surface: 231.442  Volume: 405.375
  Hydrophobic surface: 626.185  Hydrophilic surface: 95.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.