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CHEMDIV-ZINC04952300

 MMsINC code: MMs00972484
Type: Neutral
Formula: C22H28N6O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)C(C(=O)C)C)CN1CCN(CC1)Cc1ccccc1)C
InChI:   InChI=1/C22H28N6O3/c1-15(16(2)29)28-18(23-20-19(28)21(30)24-22(31)25(20)3)14-27-11-9-26(10-12-27)13-17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3,(H,24,30,31)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.505 g/mol  logS: -2.97814  SlogP: 2.2788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884945  Sterimol/B1: 1.969  Sterimol/B2: 3.86764  Sterimol/B3: 5.94978
  Sterimol/B4: 8.17051  Sterimol/L: 16.8772 
 
 Surface and Volume Properties
  Accessible surface: 690.75  Positive charged surface: 496.334  Negative charged surface: 194.417  Volume: 406.125
  Hydrophobic surface: 524.269  Hydrophilic surface: 166.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00972485
CHEMDIV-ZINC04952300