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PUBCHEM-ZINC05762144

 MMsINC code: MMs03375485
Type: Ionized
Formula: C25H35N4O+
SMILES:   ON1C(CC([NH2+]CCCNc2c3c(nc4c2cccc4)cccc3)CC1(C)C)(C)C
InChI:   InChI=1/C25H34N4O/c1-24(2)16-18(17-25(3,4)29(24)30)26-14-9-15-27-23-19-10-5-7-12-21(19)28-22-13-8-6-11-20(22)23/h5-8,10-13,18,26,30H,9,14-17H2,1-4H3,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.582 g/mol  logS: -4.99243  SlogP: 4.1642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555665  Sterimol/B1: 4.06331  Sterimol/B2: 4.11107  Sterimol/B3: 4.3701
  Sterimol/B4: 8.09358  Sterimol/L: 18.7697 
 
 Surface and Volume Properties
  Accessible surface: 734.318  Positive charged surface: 508.477  Negative charged surface: 216.457  Volume: 432.375
  Hydrophobic surface: 579.889  Hydrophilic surface: 154.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03375484
PUBCHEM-ZINC05762144