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PUBCHEM-ZINC03755819

 MMsINC code: MMs03070929
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(c1cc(ccc1)C(N1CCC(CC1)C(O)=O)Cc1ncccc1)c1ccccc1
InChI:   InChI=1/C25H26N2O3/c28-25(29)19-12-15-27(16-13-19)24(18-21-8-4-5-14-26-21)20-7-6-11-23(17-20)30-22-9-2-1-3-10-22/h1-11,14,17,19,24H,12-13,15-16,18H2,(H,28,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -4.06789  SlogP: 5.04977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934675  Sterimol/B1: 2.57053  Sterimol/B2: 5.12399  Sterimol/B3: 5.30097
  Sterimol/B4: 5.94163  Sterimol/L: 17.6609 
 
 Surface and Volume Properties
  Accessible surface: 673.141  Positive charged surface: 424.788  Negative charged surface: 248.353  Volume: 395.5
  Hydrophobic surface: 575.119  Hydrophilic surface: 98.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.