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CHEMDIV-ZINC04733574

 MMsINC code: MMs00945879
Type: Neutral
Formula: C25H31N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NC1CCCCCC1)c1cccnc1
InChI:   InChI=1/C25H31N3O4/c1-28-23(16-9-8-12-26-15-16)22(24(29)27-17-10-6-4-5-7-11-17)18-13-20(31-2)21(32-3)14-19(18)25(28)30/h8-9,12-15,17,22-23H,4-7,10-11H2,1-3H3,(H,27,29)/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.54 g/mol  logS: -4.2529  SlogP: 3.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164994  Sterimol/B1: 2.84276  Sterimol/B2: 3.04949  Sterimol/B3: 5.99059
  Sterimol/B4: 9.5674  Sterimol/L: 16.3198 
 
 Surface and Volume Properties
  Accessible surface: 681.823  Positive charged surface: 539.092  Negative charged surface: 142.731  Volume: 421.5
  Hydrophobic surface: 596.841  Hydrophilic surface: 84.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.