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PUBCHEM-ZINC05796631

 MMsINC code: MMs03390059
Type: Neutral
Formula: C24H26N5O2+
SMILES:   O=C1N(CCc2ccccc2)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccccc1)C)C
InChI:   InChI=1/C24H25N5O2/c1-17-15-28(19-11-7-4-8-12-19)23-25-21-20(29(23)16-17)22(30)27(24(31)26(21)2)14-13-18-9-5-3-6-10-18/h3-12,17H,13-16H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -5.3987  SlogP: 3.61107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378456  Sterimol/B1: 2.03398  Sterimol/B2: 3.33907  Sterimol/B3: 4.09838
  Sterimol/B4: 9.94684  Sterimol/L: 19.969 
 
 Surface and Volume Properties
  Accessible surface: 700.086  Positive charged surface: 478.651  Negative charged surface: 221.434  Volume: 403.875
  Hydrophobic surface: 597.655  Hydrophilic surface: 102.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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: no related molecules available.