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ENAMINE-ZINC03223315

 MMsINC code: MMs01314714
Type: Neutral
Formula: C22H23N5O2
SMILES:   O1CCN(CC1)c1ccc(cc1)C(NNC(=O)c1n[nH]c(c1)-c1ccccc1)=C
InChI:   InChI=1/C22H23N5O2/c1-16(17-7-9-19(10-8-17)27-11-13-29-14-12-27)23-26-22(28)21-15-20(24-25-21)18-5-3-2-4-6-18/h2-10,15,23H,1,11-14H2,(H,24,25)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -4.76101  SlogP: 2.8186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00610347  Sterimol/B1: 2.23818  Sterimol/B2: 2.58776  Sterimol/B3: 3.45351
  Sterimol/B4: 7.22822  Sterimol/L: 23.2123 
 
 Surface and Volume Properties
  Accessible surface: 688.913  Positive charged surface: 415.432  Negative charged surface: 273.481  Volume: 376.5
  Hydrophobic surface: 508.103  Hydrophilic surface: 180.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.