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CHEMDIV-ZINC03063597

 MMsINC code: MMs00909437
Type: Neutral
Formula: C23H28N4O3
SMILES:   O(C)c1ccccc1-c1c2n(nc1C)C(N1CC(CCC1)C(OCC)=O)=CC(=N2)C
InChI:   InChI=1/C23H28N4O3/c1-5-30-23(28)17-9-8-12-26(14-17)20-13-15(2)24-22-21(16(3)25-27(20)22)18-10-6-7-11-19(18)29-4/h6-7,10-11,13,17H,5,8-9,12,14H2,1-4H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=141.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -4.99764  SlogP: 4.04662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104266  Sterimol/B1: 2.40037  Sterimol/B2: 4.18978  Sterimol/B3: 4.98559
  Sterimol/B4: 9.43528  Sterimol/L: 18.3308 
 
 Surface and Volume Properties
  Accessible surface: 727.307  Positive charged surface: 533.704  Negative charged surface: 193.603  Volume: 404
  Hydrophobic surface: 644.663  Hydrophilic surface: 82.644
 
 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: no related molecules available.