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NCID-ZINC06010404

 MMsINC code: MMs02517202
Type: Neutral
Formula: C24H23N5O4
SMILES:   O1C2C34CCN(C(Cc5c3c1c(Oc1nnnn1-c1ccccc1)cc5)C4(O)CCC2=O)C
InChI:   InChI=1/C24H23N5O4/c1-28-12-11-23-19-14-7-8-17(32-22-25-26-27-29(22)15-5-3-2-4-6-15)20(19)33-21(23)16(30)9-10-24(23,31)18(28)13-14/h2-8,18,21,31H,9-13H2,1H3/t18-,21+,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.479 g/mol  logS: -4.21486  SlogP: 1.80757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104662  Sterimol/B1: 3.41286  Sterimol/B2: 3.81852  Sterimol/B3: 5.24804
  Sterimol/B4: 6.72541  Sterimol/L: 17.3985 
 
 Surface and Volume Properties
  Accessible surface: 644.908  Positive charged surface: 390.344  Negative charged surface: 220.479  Volume: 391.625
  Hydrophobic surface: 523.784  Hydrophilic surface: 121.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02517203
NCID-ZINC06010404