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ENAMINE-ZINC02291135

 MMsINC code: MMs01249439
Type: Neutral
Formula: C23H23N5O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C)cccc3
InChI:   InChI=1/C23H23N5O2/c1-14-8-10-15(11-9-14)28-21(24)19(23(29)25-13-16-5-4-12-30-16)20-22(28)27-18-7-3-2-6-17(18)26-20/h2-3,6-11,16H,4-5,12-13,24H2,1H3,(H,25,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -5.71748  SlogP: 3.37312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604507  Sterimol/B1: 2.45115  Sterimol/B2: 3.46212  Sterimol/B3: 4.85826
  Sterimol/B4: 12.1465  Sterimol/L: 17.7974 
 
 Surface and Volume Properties
  Accessible surface: 705.71  Positive charged surface: 461.102  Negative charged surface: 244.608  Volume: 385.875
  Hydrophobic surface: 575.107  Hydrophilic surface: 130.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.