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CHEMDIV-ZINC02947993

 MMsINC code: MMs00896649
Type: Neutral
Formula: C22H26N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(C(=O)NCCC=2CCCCC=2)C)C(=C1)C
InChI:   InChI=1/C22H26N4O2/c1-15-14-20(27)24-21-18-10-6-7-11-19(18)26(25(15)21)16(2)22(28)23-13-12-17-8-4-3-5-9-17/h6-8,10-11,14,16H,3-5,9,12-13H2,1-2H3,(H,23,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -5.05303  SlogP: 3.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101147  Sterimol/B1: 2.57309  Sterimol/B2: 4.0087  Sterimol/B3: 4.81151
  Sterimol/B4: 9.15151  Sterimol/L: 17.4548 
 
 Surface and Volume Properties
  Accessible surface: 655.894  Positive charged surface: 418.878  Negative charged surface: 237.017  Volume: 373.5
  Hydrophobic surface: 519.876  Hydrophilic surface: 136.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.