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ASINEX-ZINC01332064

 MMsINC code: MMs00237759
Type: Neutral
Formula: C23H28N4O3
SMILES:   O(C)c1ccc(cc1)-c1nn2c(N=C(C)C(C)=C2N2CCC(CC2)C(OCC)=O)c1
InChI:   InChI=1/C23H28N4O3/c1-5-30-23(28)18-10-12-26(13-11-18)22-15(2)16(3)24-21-14-20(25-27(21)22)17-6-8-19(29-4)9-7-17/h6-9,14,18H,5,10-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -4.67  SlogP: 4.1283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531499  Sterimol/B1: 2.48209  Sterimol/B2: 2.72968  Sterimol/B3: 4.3695
  Sterimol/B4: 14.5387  Sterimol/L: 15.8107 
 
 Surface and Volume Properties
  Accessible surface: 704.229  Positive charged surface: 493.074  Negative charged surface: 211.155  Volume: 401.625
  Hydrophobic surface: 598.087  Hydrophilic surface: 106.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.