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ASINEX-ZINC04388393

 MMsINC code: MMs00332160
Type: Neutral
Formula: C22H28N6O
SMILES:   O=C(NCCc1ccccc1)C1CCCN(C1)C=1n2ncnc2N=C(C)C=1CC
InChI:   InChI=1/C22H28N6O/c1-3-19-16(2)26-22-24-15-25-28(22)21(19)27-13-7-10-18(14-27)20(29)23-12-11-17-8-5-4-6-9-17/h4-6,8-9,15,18H,3,7,10-14H2,1-2H3,(H,23,29)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=109.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -4.45916  SlogP: 3.03357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764013  Sterimol/B1: 2.18109  Sterimol/B2: 2.56654  Sterimol/B3: 6.77012
  Sterimol/B4: 8.33622  Sterimol/L: 20.3149 
 
 Surface and Volume Properties
  Accessible surface: 688.478  Positive charged surface: 469.223  Negative charged surface: 219.255  Volume: 393.375
  Hydrophobic surface: 521.449  Hydrophilic surface: 167.029
 
 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.