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ASINEX-ZINC04249223

 MMsINC code: MMs00321743
Type: Neutral
Formula: C21H27N5O3
SMILES:   O=C1N(CCCO)C(=O)N(c2nc3n(c12)CC(CN3c1cc(cc(c1)C)C)C)C
InChI:   InChI=1/C21H27N5O3/c1-13-8-14(2)10-16(9-13)25-11-15(3)12-26-17-18(22-20(25)26)23(4)21(29)24(19(17)28)6-5-7-27/h8-10,15,27H,5-7,11-12H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -4.54079  SlogP: 2.94854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281863  Sterimol/B1: 2.9189  Sterimol/B2: 3.51872  Sterimol/B3: 5.97658
  Sterimol/B4: 6.22823  Sterimol/L: 19.282 
 
 Surface and Volume Properties
  Accessible surface: 669.307  Positive charged surface: 484.832  Negative charged surface: 184.475  Volume: 379.5
  Hydrophobic surface: 508.67  Hydrophilic surface: 160.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.