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CHEMDIV-ZINC06737957

 MMsINC code: MMs01006228
Type: Neutral
Formula: C21H22N4O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCO)cc2N1CCN(CC1)C
InChI:   InChI=1/C21H22N4O3/c1-24-7-9-25(10-8-24)16-12-15(22-6-11-26)17-18-19(16)23-28-21(18)14-5-3-2-4-13(14)20(17)27/h2-5,12,22,26H,6-11H2,1H3

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Potential Energy
Epot(MMFF94)=220.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.26846  SlogP: 2.1952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478313  Sterimol/B1: 3.56138  Sterimol/B2: 3.61908  Sterimol/B3: 4.40017
  Sterimol/B4: 8.37211  Sterimol/L: 17.4769 
 
 Surface and Volume Properties
  Accessible surface: 623.872  Positive charged surface: 462.441  Negative charged surface: 156.142  Volume: 352.625
  Hydrophobic surface: 487.663  Hydrophilic surface: 136.209
 
 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


MMs01006229
CHEMDIV-ZINC06737957