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ENAMINE-ZINC06583482

 MMsINC code: MMs01677429
Type: Neutral
Formula: C22H23N5O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)Cc1c(n[nH]c1C)C
InChI:   InChI=1/C22H23N5O/c1-14-17(15(2)27-26-14)13-21(28)23-20(12-16-8-4-3-5-9-16)22-24-18-10-6-7-11-19(18)25-22/h3-11,20H,12-13H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.46 g/mol  logS: -4.50409  SlogP: 3.64098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115844  Sterimol/B1: 2.47191  Sterimol/B2: 5.14724  Sterimol/B3: 5.76892
  Sterimol/B4: 6.25098  Sterimol/L: 16.8829 
 
 Surface and Volume Properties
  Accessible surface: 622.905  Positive charged surface: 390.357  Negative charged surface: 232.548  Volume: 364.875
  Hydrophobic surface: 502.872  Hydrophilic surface: 120.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.