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IFLAB-ZINC01275547

 MMsINC code: MMs01984017
Type: Neutral
Formula: C22H23N5O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)NC(C)c1ccccc1)C
InChI:   InChI=1/C22H23N5O2/c1-14-9-7-8-12-17(14)13-27-18-19(26(3)22(29)25-20(18)28)24-21(27)23-15(2)16-10-5-4-6-11-16/h4-12,15H,13H2,1-3H3,(H,23,24)(H,25,28,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -5.52945  SlogP: 4.07442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125126  Sterimol/B1: 3.48612  Sterimol/B2: 4.09259  Sterimol/B3: 4.73416
  Sterimol/B4: 7.84049  Sterimol/L: 15.561 
 
 Surface and Volume Properties
  Accessible surface: 612.644  Positive charged surface: 393.9  Negative charged surface: 218.744  Volume: 371.75
  Hydrophobic surface: 461.822  Hydrophilic surface: 150.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.