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CHEMDIV-ZINC06797368

 MMsINC code: MMs01025880
Type: Neutral
Formula: C21H24N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)C(C(=O)NCCC=1CCCCC=1)C
InChI:   InChI=1/C21H24N4O2/c1-15(20(26)23-13-11-16-7-3-2-4-8-16)25-19-17(9-5-12-22-19)24-14-6-10-18(24)21(25)27/h5-7,9-10,12,14-15H,2-4,8,11,13H2,1H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -3.43764  SlogP: 3.2277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826671  Sterimol/B1: 1.9858  Sterimol/B2: 5.26248  Sterimol/B3: 5.84778
  Sterimol/B4: 6.81215  Sterimol/L: 17.73 
 
 Surface and Volume Properties
  Accessible surface: 643.4  Positive charged surface: 423.429  Negative charged surface: 219.97  Volume: 356
  Hydrophobic surface: 525.072  Hydrophilic surface: 118.328
 
 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.