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IBS-ZINC04816063

 MMsINC code: MMs01898168
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C1NC(=NC(=C1)C)Cc1cc(C)c(cc1C)CC=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C20H22N4O2/c1-11-5-16(10-18-22-14(4)8-20(26)24-18)12(2)6-15(11)9-17-21-13(3)7-19(25)23-17/h5-8H,9-10H2,1-4H3,(H,21,23,25)(H,22,24,26)

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Potential Energy
Epot(MMFF94)=59.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -5.16722  SlogP: 2.25258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158871  Sterimol/B1: 2.31222  Sterimol/B2: 2.51042  Sterimol/B3: 6.90773
  Sterimol/B4: 6.93889  Sterimol/L: 16.2342 
 
 Surface and Volume Properties
  Accessible surface: 580.396  Positive charged surface: 376.022  Negative charged surface: 204.374  Volume: 338.625
  Hydrophobic surface: 419.489  Hydrophilic surface: 160.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.