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CHEMDIV-ZINC06780700

 MMsINC code: MMs01021348
Type: Neutral
Formula: C21H27N5O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCCN(CC)c1cc(ccc1)C
InChI:   InChI=1/C21H27N5O2/c1-4-24(18-9-5-8-16(2)14-18)12-7-11-22-20(27)15-26-21(28)19-10-6-13-25(19)17(3)23-26/h5-6,8-10,13-14H,4,7,11-12,15H2,1-3H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -3.56259  SlogP: 2.46662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029973  Sterimol/B1: 2.29393  Sterimol/B2: 2.42299  Sterimol/B3: 4.73036
  Sterimol/B4: 7.91793  Sterimol/L: 21.2547 
 
 Surface and Volume Properties
  Accessible surface: 714.801  Positive charged surface: 456.94  Negative charged surface: 257.861  Volume: 384.125
  Hydrophobic surface: 548.232  Hydrophilic surface: 166.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.