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NCID-ZINC06010404

 MMsINC code: MMs02517203
Type: Ionized
Formula: C24H24N5O4+
SMILES:   O1C2C34CC[NH+](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/p+1/t18-,21+,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.487 g/mol  logS: -4.19047  SlogP: 0.39047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11717  Sterimol/B1: 3.1632  Sterimol/B2: 4.13509  Sterimol/B3: 4.92487
  Sterimol/B4: 7.35604  Sterimol/L: 17.8828 
 
 Surface and Volume Properties
  Accessible surface: 653.299  Positive charged surface: 399.793  Negative charged surface: 219.916  Volume: 402.625
  Hydrophobic surface: 511.198  Hydrophilic surface: 142.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02517202
NCID-ZINC06010404