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IBS-ZINC02295143

 MMsINC code: MMs01826093
Type: Ionized
Formula: C23H27N4O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)CC(=O)Nc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H26N4O3/c1-16-23(18-4-2-3-5-19(18)24-16)25-22(28)14-27-10-8-26(9-11-27)13-17-6-7-20-21(12-17)30-15-29-20/h2-7,12,24H,8-11,13-15H2,1H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -3.83349  SlogP: 1.81062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136903  Sterimol/B1: 2.30251  Sterimol/B2: 2.57478  Sterimol/B3: 7.04516
  Sterimol/B4: 7.90784  Sterimol/L: 19.1167 
 
 Surface and Volume Properties
  Accessible surface: 692.396  Positive charged surface: 487.846  Negative charged surface: 199.404  Volume: 398.5
  Hydrophobic surface: 567.524  Hydrophilic surface: 124.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01826092
IBS-ZINC02295143