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CHEMDIV-ZINC06768558

 MMsINC code: MMs01017977
Type: Neutral
Formula: C21H25N5
SMILES:   n12ncc(c1NC(c1ccc(cc1)CC)=C2NC1CCC(CC1)C)C#N
InChI:   InChI=1/C21H25N5/c1-3-15-6-8-16(9-7-15)19-21(24-18-10-4-14(2)5-11-18)26-20(25-19)17(12-22)13-23-26/h6-9,13-14,18,24-25H,3-5,10-11H2,1-2H3/t14-,18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.466 g/mol  logS: -5.52564  SlogP: 4.19425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112745  Sterimol/B1: 3.59683  Sterimol/B2: 4.14111  Sterimol/B3: 6.09585
  Sterimol/B4: 9.40116  Sterimol/L: 14.6531 
 
 Surface and Volume Properties
  Accessible surface: 627.98  Positive charged surface: 434.863  Negative charged surface: 193.116  Volume: 356.875
  Hydrophobic surface: 477.147  Hydrophilic surface: 150.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.