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IBS-ZINC02195936

 MMsINC code: MMs01798803
Type: Neutral
Formula: C27H26N2O3
SMILES:   O\1c2c(ccc(O)c2CN2CCC(CC2)Cc2ccccc2)C(=O)/C/1=C/c1ccncc1
InChI:   InChI=1/C27H26N2O3/c30-24-7-6-22-26(31)25(17-20-8-12-28-13-9-20)32-27(22)23(24)18-29-14-10-21(11-15-29)16-19-4-2-1-3-5-19/h1-9,12-13,17,21,30H,10-11,14-16,18H2/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.516 g/mol  logS: -5.57138  SlogP: 5.12447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988029  Sterimol/B1: 3.09019  Sterimol/B2: 4.98394  Sterimol/B3: 5.87912
  Sterimol/B4: 6.65875  Sterimol/L: 20.4178 
 
 Surface and Volume Properties
  Accessible surface: 719.22  Positive charged surface: 499.92  Negative charged surface: 219.3  Volume: 418.875
  Hydrophobic surface: 636.316  Hydrophilic surface: 82.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01798804
IBS-ZINC02195936