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ASINEX-ZINC04968311

 MMsINC code: MMs00417229
Type: Neutral
Formula: C24H31N5O
SMILES:   O(C)c1ccccc1C(N(Cc1ccccc1)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C24H31N5O/c1-3-28(18-19-12-6-4-7-13-19)23(21-16-10-11-17-22(21)30-2)24-25-26-27-29(24)20-14-8-5-9-15-20/h4,6-7,10-13,16-17,20,23H,3,5,8-9,14-15,18H2,1-2H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=109.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.546 g/mol  logS: -4.31727  SlogP: 5.2558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159685  Sterimol/B1: 2.46973  Sterimol/B2: 5.1722  Sterimol/B3: 6.79297
  Sterimol/B4: 7.75527  Sterimol/L: 15.8421 
 
 Surface and Volume Properties
  Accessible surface: 643.254  Positive charged surface: 415.614  Negative charged surface: 195.97  Volume: 411.25
  Hydrophobic surface: 598.77  Hydrophilic surface: 44.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00417230
ASINEX-ZINC04968311