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PUBCHEM-ZINC06711804

 MMsINC code: MMs03846545
Type: Neutral
Formula: C26H28N5O+
SMILES:   O=C(N1CCC(CC1)C)c1c2c([n+]([nH]c2C)-c2ccc(cc2)C)nc(c1)-c1ccn
cc1
InChI:   InChI=1/C26H27N5O/c1-17-4-6-21(7-5-17)31-25-24(19(3)29-31)22(26(32)30-14-10-18(2)11-15-30)16-23(28-25)20-8-12-27-13-9-20/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.544 g/mol  logS: -6.57386  SlogP: 4.39054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951935  Sterimol/B1: 3.62589  Sterimol/B2: 4.54462  Sterimol/B3: 5.4532
  Sterimol/B4: 8.93087  Sterimol/L: 18.2428 
 
 Surface and Volume Properties
  Accessible surface: 719.063  Positive charged surface: 491.416  Negative charged surface: 217.52  Volume: 426.375
  Hydrophobic surface: 612.467  Hydrophilic surface: 106.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.