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CHEMDIV-ZINC04904739

 MMsINC code: MMs00962831
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NC1CCCCC1)C1CCCCC1
InChI:   InChI=1/C25H31N3O2/c1-27-21-15-9-8-14-19(21)22-20(24(29)26-17-10-4-2-5-11-17)16-28(25(30)23(22)27)18-12-6-3-7-13-18/h8-9,14-18H,2-7,10-13H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.28126  SlogP: 5.1158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773152  Sterimol/B1: 3.42753  Sterimol/B2: 3.79914  Sterimol/B3: 5.61238
  Sterimol/B4: 10.516  Sterimol/L: 15.3558 
 
 Surface and Volume Properties
  Accessible surface: 687.162  Positive charged surface: 494.831  Negative charged surface: 186.492  Volume: 407.375
  Hydrophobic surface: 637.564  Hydrophilic surface: 49.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.