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CHEMDIV-ZINC06768741

 MMsINC code: MMs01018142
Type: Neutral
Formula: C22H27N5
SMILES:   n12ncc(c1NC(c1ccc(cc1)CC)=C2NC1CCCC(C)C1C)C#N
InChI:   InChI=1/C22H27N5/c1-4-16-8-10-17(11-9-16)20-22(25-19-7-5-6-14(2)15(19)3)27-21(26-20)18(12-23)13-24-27/h8-11,13-15,19,25-26H,4-7H2,1-3H3/t14-,15-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=134.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.493 g/mol  logS: -5.72741  SlogP: 4.44025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104106  Sterimol/B1: 3.42377  Sterimol/B2: 3.51501  Sterimol/B3: 4.76957
  Sterimol/B4: 10.1099  Sterimol/L: 16.3765 
 
 Surface and Volume Properties
  Accessible surface: 649.189  Positive charged surface: 440.358  Negative charged surface: 208.831  Volume: 371.625
  Hydrophobic surface: 483.605  Hydrophilic surface: 165.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.