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PUBCHEM-ZINC03760777

 MMsINC code: MMs03073318
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1cccnc1
InChI:   InChI=1/C25H26N2O3/c28-25(29)20-11-14-27(15-12-20)24(22-9-5-13-26-17-22)21-8-4-10-23(16-21)30-18-19-6-2-1-3-7-19/h1-10,13,16-17,20,24H,11-12,14-15,18H2,(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -3.88907  SlogP: 4.9085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809509  Sterimol/B1: 2.26324  Sterimol/B2: 4.72894  Sterimol/B3: 6.36254
  Sterimol/B4: 7.98718  Sterimol/L: 19.4097 
 
 Surface and Volume Properties
  Accessible surface: 702.225  Positive charged surface: 458.193  Negative charged surface: 244.032  Volume: 399.125
  Hydrophobic surface: 586.098  Hydrophilic surface: 116.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.