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IBS-ZINC02210895

 MMsINC code: MMs01803988
Type: Ionized
Formula: C23H29N4O2+
SMILES:   O(CC(=O)Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C23H28N4O2/c1-26-21-11-10-18(24-23(28)17-29-19-8-4-2-5-9-19)16-20(21)25-22(26)12-15-27-13-6-3-7-14-27/h2,4-5,8-11,16H,3,6-7,12-15,17H2,1H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -4.2399  SlogP: 2.56127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124318  Sterimol/B1: 2.27424  Sterimol/B2: 3.09716  Sterimol/B3: 3.4749
  Sterimol/B4: 8.77259  Sterimol/L: 23.9837 
 
 Surface and Volume Properties
  Accessible surface: 729.634  Positive charged surface: 528.536  Negative charged surface: 201.097  Volume: 401.125
  Hydrophobic surface: 635.541  Hydrophilic surface: 94.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01803987
IBS-ZINC02210895