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CHEMBLOCK-ZINC04690007

 MMsINC code: MMs00569689
Type: Neutral
Formula: C22H29N5O
SMILES:   O=C(NC(CC)C12CC3CC(C1)CC(C2)C3)Cn1nc(nn1)-c1ccccc1
InChI:   InChI=1/C22H29N5O/c1-2-19(22-11-15-8-16(12-22)10-17(9-15)13-22)23-20(28)14-27-25-21(24-26-27)18-6-4-3-5-7-18/h3-7,15-17,19H,2,8-14H2,1H3,(H,23,28)/t15-,16+,17-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -6.3344  SlogP: 3.7177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672326  Sterimol/B1: 2.54407  Sterimol/B2: 2.86397  Sterimol/B3: 4.98938
  Sterimol/B4: 7.87377  Sterimol/L: 18.9848 
 
 Surface and Volume Properties
  Accessible surface: 648.214  Positive charged surface: 434.691  Negative charged surface: 213.522  Volume: 373.875
  Hydrophobic surface: 546.191  Hydrophilic surface: 102.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.