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PUBCHEM-ZINC01529376

 MMsINC code: MMs02812873
Type: Neutral
Formula: C25H27N4O+
SMILES:   O=C(NC(Cc1ccccc1)C[N+]#N)C(NCc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C25H26N4O/c26-28-19-23(16-20-10-4-1-5-11-20)29-25(30)24(17-21-12-6-2-7-13-21)27-18-22-14-8-3-9-15-22/h1-15,23-24,27H,16-19H2/p+1/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.518 g/mol  logS: -4.96779  SlogP: 4.23442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142284  Sterimol/B1: 2.65385  Sterimol/B2: 4.36346  Sterimol/B3: 6.59471
  Sterimol/B4: 7.8594  Sterimol/L: 15.838 
 
 Surface and Volume Properties
  Accessible surface: 687.641  Positive charged surface: 394.873  Negative charged surface: 292.768  Volume: 413.625
  Hydrophobic surface: 609.294  Hydrophilic surface: 78.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.