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CHEMDIV-ZINC04879548

 MMsINC code: MMs00960001
Type: Neutral
Formula: C23H33N5O2
SMILES:   O=C(Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1)CCC(=O)NCCCC
InChI:   InChI=1/C23H33N5O2/c1-4-5-10-24-22(29)8-9-23(30)25-18-6-7-20-19(16-18)17(2)15-21(26-20)28-13-11-27(3)12-14-28/h6-7,15-16H,4-5,8-14H2,1-3H3,(H,24,29)(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -3.91544  SlogP: 2.93002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149634  Sterimol/B1: 2.30362  Sterimol/B2: 2.52538  Sterimol/B3: 4.23547
  Sterimol/B4: 7.37109  Sterimol/L: 25.8667 
 
 Surface and Volume Properties
  Accessible surface: 775.37  Positive charged surface: 607.208  Negative charged surface: 162.482  Volume: 416.875
  Hydrophobic surface: 631.751  Hydrophilic surface: 143.619
 
 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


MMs00960002
CHEMDIV-ZINC04879548