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CHEMDIV-ZINC06737944

 MMsINC code: MMs01006213
Type: Neutral
Formula: C23H26N4O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NC(C)C)cc2N1CCN(CC1)CCO
InChI:   InChI=1/C23H26N4O3/c1-14(2)24-17-13-18(27-9-7-26(8-10-27)11-12-28)21-20-19(17)22(29)15-5-3-4-6-16(15)23(20)30-25-21/h3-6,13-14,24,28H,7-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=227.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.92288  SlogP: 2.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534995  Sterimol/B1: 2.13766  Sterimol/B2: 2.71433  Sterimol/B3: 4.53692
  Sterimol/B4: 9.93945  Sterimol/L: 18.8178 
 
 Surface and Volume Properties
  Accessible surface: 672.551  Positive charged surface: 474.936  Negative charged surface: 192.046  Volume: 388.125
  Hydrophobic surface: 505.444  Hydrophilic surface: 167.107
 
 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


MMs01006214
CHEMDIV-ZINC06737944