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PUBCHEM-ZINC04740091

 MMsINC code: MMs03164518
Type: Neutral
Formula: C25H27N3O3
SMILES:   O1CCCC1CNC(=O)C(N1C(c2c(cccc2)C1=O)c1c2c(n(c1)C)cccc2)C
InChI:   InChI=1/C25H27N3O3/c1-16(24(29)26-14-17-8-7-13-31-17)28-23(19-10-3-4-11-20(19)25(28)30)21-15-27(2)22-12-6-5-9-18(21)22/h3-6,9-12,15-17,23H,7-8,13-14H2,1-2H3,(H,26,29)/t16-,17-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.69403  SlogP: 3.8619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118658  Sterimol/B1: 3.02505  Sterimol/B2: 5.05507  Sterimol/B3: 6.9098
  Sterimol/B4: 7.34134  Sterimol/L: 17.3583 
 
 Surface and Volume Properties
  Accessible surface: 709.733  Positive charged surface: 472.478  Negative charged surface: 234.637  Volume: 407.125
  Hydrophobic surface: 617.545  Hydrophilic surface: 92.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.