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ASINEX-ZINC04385782

 MMsINC code: MMs00330416
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1C)CN1CCCCC1CC)C
InChI:   InChI=1/C23H31N5O2/c1-5-18-12-8-9-13-27(18)15-19-24-21-20(22(29)26(4)23(30)25(21)3)28(19)14-17-11-7-6-10-16(17)2/h6-7,10-11,18H,5,8-9,12-15H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -3.91655  SlogP: 4.17892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164966  Sterimol/B1: 2.83438  Sterimol/B2: 3.52187  Sterimol/B3: 5.0763
  Sterimol/B4: 9.78405  Sterimol/L: 14.6623 
 
 Surface and Volume Properties
  Accessible surface: 620.605  Positive charged surface: 476.115  Negative charged surface: 144.49  Volume: 405.25
  Hydrophobic surface: 520.444  Hydrophilic surface: 100.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00330417
ASINEX-ZINC04385782