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NCID-ZINC04990929

 MMsINC code: MMs02424874
Type: Neutral
Formula: C24H29N4+
SMILES:   [NH+](CCCNc1ncnc-2c1C(c1c-2cccc1)c1ccccc1)(CC)CC
InChI:   InChI=1/C24H28N4/c1-3-28(4-2)16-10-15-25-24-22-21(18-11-6-5-7-12-18)19-13-8-9-14-20(19)23(22)26-17-27-24/h5-9,11-14,17,21H,3-4,10,15-16H2,1-2H3,(H,25,26,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.524 g/mol  logS: -5.32022  SlogP: 3.3639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071014  Sterimol/B1: 2.24244  Sterimol/B2: 4.48051  Sterimol/B3: 5.98623
  Sterimol/B4: 7.66189  Sterimol/L: 18.1569 
 
 Surface and Volume Properties
  Accessible surface: 694.866  Positive charged surface: 491.666  Negative charged surface: 199.748  Volume: 399.625
  Hydrophobic surface: 565.48  Hydrophilic surface: 129.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Ions/Tautomers related molecules


MMs02424875
NCID-ZINC04990929