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IBS-ZINC02218375

 MMsINC code: MMs01806341
Type: Neutral
Formula: C24H24N2O3
SMILES:   O\1c2c(ccc(O)c2CN2CC(CCC2)C)C(=O)/C/1=C/c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H24N2O3/c1-15-5-4-10-26(13-15)14-19-21(27)9-8-18-23(28)22(29-24(18)19)11-16-12-25-20-7-3-2-6-17(16)20/h2-3,6-9,11-12,15,25,27H,4-5,10,13-14H2,1H3/b22-11+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -5.30381  SlogP: 4.988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435719  Sterimol/B1: 3.00723  Sterimol/B2: 3.21581  Sterimol/B3: 4.04447
  Sterimol/B4: 8.57081  Sterimol/L: 18.2128 
 
 Surface and Volume Properties
  Accessible surface: 666.464  Positive charged surface: 434.229  Negative charged surface: 225.716  Volume: 374.25
  Hydrophobic surface: 530.14  Hydrophilic surface: 136.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs01806342
IBS-ZINC02218375