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CHEMDIV-ZINC04936084

 MMsINC code: MMs00970870
Type: Neutral
Formula: C22H27N5O
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)CCC=1C(=Nc2n(ncn2)C=1C)C
InChI:   InChI=1/C22H27N5O/c1-16-20(17(2)27-22(25-16)23-15-24-27)8-9-21(28)26-12-10-19(11-13-26)14-18-6-4-3-5-7-18/h3-7,15,19H,8-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -4.28124  SlogP: 3.87657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965282  Sterimol/B1: 2.17875  Sterimol/B2: 3.87676  Sterimol/B3: 6.77666
  Sterimol/B4: 6.79318  Sterimol/L: 17.9455 
 
 Surface and Volume Properties
  Accessible surface: 666.144  Positive charged surface: 443.575  Negative charged surface: 222.569  Volume: 377.5
  Hydrophobic surface: 525.703  Hydrophilic surface: 140.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.