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ASINEX-ZINC04857010

 MMsINC code: MMs00385707
Type: Neutral
Formula: C23H30N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(CC)c2nnnn2CCc2ccccc2)cc1
InChI:   InChI=1/C23H30N6O/c1-3-22(23-24-25-26-29(23)14-13-19-7-5-4-6-8-19)28-17-15-27(16-18-28)20-9-11-21(30-2)12-10-20/h4-12,22H,3,13-18H2,1-2H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=168.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.21206  SlogP: 3.55957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967946  Sterimol/B1: 1.97989  Sterimol/B2: 2.45463  Sterimol/B3: 7.47439
  Sterimol/B4: 8.26801  Sterimol/L: 19.4225 
 
 Surface and Volume Properties
  Accessible surface: 693.84  Positive charged surface: 446.372  Negative charged surface: 214.621  Volume: 407.25
  Hydrophobic surface: 616.864  Hydrophilic surface: 76.976
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00385708
ASINEX-ZINC04857010