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ENAMINE-ZINC02290271

 MMsINC code: MMs01249396
Type: Neutral
Formula: C23H25N5O3
SMILES:   O(C)c1cc(-n2c3nc4c(nc3c(C(=O)NCCCC)c2N)cccc4)ccc1OC
InChI:   InChI=1/C23H25N5O3/c1-4-5-12-25-23(29)19-20-22(27-16-9-7-6-8-15(16)26-20)28(21(19)24)14-10-11-17(30-2)18(13-14)31-3/h6-11,13H,4-5,12,24H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -5.6935  SlogP: 3.703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115061  Sterimol/B1: 2.68304  Sterimol/B2: 3.07459  Sterimol/B3: 6.43028
  Sterimol/B4: 10.4613  Sterimol/L: 19.296 
 
 Surface and Volume Properties
  Accessible surface: 743.8  Positive charged surface: 531.314  Negative charged surface: 212.486  Volume: 403.25
  Hydrophobic surface: 578.876  Hydrophilic surface: 164.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.