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IBS-ZINC02440691

 MMsINC code: MMs01865328
Type: Neutral
Formula: C23H21N3O5
SMILES:   OC=1c2c(N(CCCC)C(=O)C=1C(=O)NC=1C(=O)Nc3c(cccc3)C=1O)cccc2
InChI:   InChI=1/C23H21N3O5/c1-2-3-12-26-16-11-7-5-9-14(16)19(27)17(23(26)31)21(29)25-18-20(28)13-8-4-6-10-15(13)24-22(18)30/h4-11,27H,2-3,12H2,1H3,(H,25,29)(H2,24,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -5.37392  SlogP: 3.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224697  Sterimol/B1: 2.14597  Sterimol/B2: 2.34824  Sterimol/B3: 3.93859
  Sterimol/B4: 9.65978  Sterimol/L: 19.1618 
 
 Surface and Volume Properties
  Accessible surface: 667.356  Positive charged surface: 399.941  Negative charged surface: 267.416  Volume: 381.625
  Hydrophobic surface: 470.286  Hydrophilic surface: 197.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.