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NCID-ZINC01590223

 MMsINC code: MMs02245230
Type: Neutral
Formula: C24H26N4O4
SMILES:   Oc1c(\C=N\c2cc(C)c(cc2\N=C\c2c(O)c(ncc2CO)C)C)c(cnc1C)CO
InChI:   InChI=1/C24H26N4O4/c1-13-5-21(27-9-19-17(11-29)7-25-15(3)23(19)31)22(6-14(13)2)28-10-20-18(12-30)8-26-16(4)24(20)32/h5-10,29-32H,11-12H2,1-4H3/b27-9+,28-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.496 g/mol  logS: -3.11084  SlogP: 4.14008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13005  Sterimol/B1: 2.22477  Sterimol/B2: 3.75836  Sterimol/B3: 4.78763
  Sterimol/B4: 11.8469  Sterimol/L: 16.6039 
 
 Surface and Volume Properties
  Accessible surface: 742.359  Positive charged surface: 549.784  Negative charged surface: 192.575  Volume: 416
  Hydrophobic surface: 546.164  Hydrophilic surface: 196.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.