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PUBCHEM-ZINC05985912

 MMsINC code: MMs03477945
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(N\N=C\c1cc2c3c(n(c2cc1)CC)cccc3)c1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C26H23N5O/c1-3-31-24-7-5-4-6-20(24)21-14-18(10-13-25(21)31)16-27-30-26(32)23-15-22(28-29-23)19-11-8-17(2)9-12-19/h4-16H,3H2,1-2H3,(H,28,29)(H,30,32)/b27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -7.35401  SlogP: 5.54322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00417325  Sterimol/B1: 2.05035  Sterimol/B2: 2.47115  Sterimol/B3: 3.43736
  Sterimol/B4: 8.23895  Sterimol/L: 24.9595 
 
 Surface and Volume Properties
  Accessible surface: 738.222  Positive charged surface: 420.456  Negative charged surface: 307.864  Volume: 416.125
  Hydrophobic surface: 576.129  Hydrophilic surface: 162.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.