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CHEMDIV-ZINC06797357

 MMsINC code: MMs01025870
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)C(C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C21H26N4O2/c1-13-7-4-8-16(14(13)2)23-20(26)15(3)25-19-17(9-5-11-22-19)24-12-6-10-18(24)21(25)27/h5-6,9-16H,4,7-8H2,1-3H3,(H,23,26)/t13-,14+,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -3.65842  SlogP: 3.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761244  Sterimol/B1: 4.11613  Sterimol/B2: 4.12739  Sterimol/B3: 4.6476
  Sterimol/B4: 6.41764  Sterimol/L: 16.1918 
 
 Surface and Volume Properties
  Accessible surface: 611.344  Positive charged surface: 390.173  Negative charged surface: 221.171  Volume: 360.625
  Hydrophobic surface: 481.582  Hydrophilic surface: 129.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.