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NIH-ZINC03661133

 MMsINC code: MMs02525913
Type: Neutral
Formula: C25H25N3O4
SMILES:   O(C)c1cc(ccc1OC)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCc1cccnc1
InChI:   InChI=1/C25H25N3O4/c1-28-23(17-10-11-20(31-2)21(13-17)32-3)22(18-8-4-5-9-19(18)25(28)30)24(29)27-15-16-7-6-12-26-14-16/h4-14,22-23H,15H2,1-3H3,(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)=182.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.492 g/mol  logS: -4.03444  SlogP: 3.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873909  Sterimol/B1: 2.49193  Sterimol/B2: 4.73262  Sterimol/B3: 6.34658
  Sterimol/B4: 9.06204  Sterimol/L: 16.8632 
 
 Surface and Volume Properties
  Accessible surface: 677.76  Positive charged surface: 485.552  Negative charged surface: 192.208  Volume: 406.625
  Hydrophobic surface: 587.723  Hydrophilic surface: 90.037
 
 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.