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NCID-ZINC04896875

 MMsINC code: MMs02413917
Type: Neutral
Formula: C26H24N4O
SMILES:   Oc1ccccc1C1N(CCCN1C(C#N)c1ccccc1)C(C#N)c1ccccc1
InChI:   InChI=1/C26H24N4O/c27-18-23(20-10-3-1-4-11-20)29-16-9-17-30(24(19-28)21-12-5-2-6-13-21)26(29)22-14-7-8-15-25(22)31/h1-8,10-15,23-24,26,31H,9,16-17H2/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -5.31415  SlogP: 5.21477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164075  Sterimol/B1: 2.69816  Sterimol/B2: 3.74528  Sterimol/B3: 6.87367
  Sterimol/B4: 7.85148  Sterimol/L: 16.2667 
 
 Surface and Volume Properties
  Accessible surface: 639.455  Positive charged surface: 368.022  Negative charged surface: 271.433  Volume: 405.625
  Hydrophobic surface: 527.602  Hydrophilic surface: 111.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.