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PUBCHEM-ZINC02018460

 MMsINC code: MMs02854105
Type: Ionized
Formula: C24H29N2O+
SMILES:   O=C(\N=C(/C([NH+]1CCCCC1)(C)C)\c1ccccc1)\C=C\c1ccccc1
InChI:   InChI=1/C24H28N2O/c1-24(2,26-18-10-5-11-19-26)23(21-14-8-4-9-15-21)25-22(27)17-16-20-12-6-3-7-13-20/h3-4,6-9,12-17H,5,10-11,18-19H2,1-2H3/p+1/b17-16+,25-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.509 g/mol  logS: -5.72766  SlogP: 3.5631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138399  Sterimol/B1: 2.4634  Sterimol/B2: 3.08873  Sterimol/B3: 6.18862
  Sterimol/B4: 8.4676  Sterimol/L: 18.0184 
 
 Surface and Volume Properties
  Accessible surface: 662.171  Positive charged surface: 432.044  Negative charged surface: 230.127  Volume: 392.625
  Hydrophobic surface: 600.929  Hydrophilic surface: 61.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02854104
PUBCHEM-ZINC02018460