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ENAMINE-ZINC02635341

 MMsINC code: MMs01265184
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(C)c1ccc(cc1)C1c2c(n(nc2C)C)NC(=O)C1NC(=O)c1ccccc1
InChI:   InChI=1/C22H22N4O3/c1-13-17-18(14-9-11-16(29-3)12-10-14)19(22(28)24-20(17)26(2)25-13)23-21(27)15-7-5-4-6-8-15/h4-12,18-19H,1-3H3,(H,23,27)(H,24,28)/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=123.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.35885  SlogP: 2.97892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169769  Sterimol/B1: 1.97865  Sterimol/B2: 4.31434  Sterimol/B3: 6.82132
  Sterimol/B4: 7.30714  Sterimol/L: 18.3104 
 
 Surface and Volume Properties
  Accessible surface: 663.823  Positive charged surface: 420.292  Negative charged surface: 243.531  Volume: 372.875
  Hydrophobic surface: 555.78  Hydrophilic surface: 108.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.