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NCID-ZINC05022274

 MMsINC code: MMs02428865
Type: Neutral
Formula: C22H30N2
SMILES:   N#CC1(C2CC=C3C(CC(CC#N)C(=C3)C(C)C)C2(CCC1)C)C
InChI:   InChI=1/C22H30N2/c1-15(2)18-12-17-6-7-20-21(3,14-24)9-5-10-22(20,4)19(17)13-16(18)8-11-23/h6,12,15-16,19-20H,5,7-10,13H2,1-4H3/t16-,19+,20+,21-,22+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.496 g/mol  logS: -5.76458  SlogP: 5.78497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199968  Sterimol/B1: 3.75924  Sterimol/B2: 4.41278  Sterimol/B3: 4.72208
  Sterimol/B4: 5.45294  Sterimol/L: 13.7441 
 
 Surface and Volume Properties
  Accessible surface: 534.114  Positive charged surface: 365.103  Negative charged surface: 169.011  Volume: 345
  Hydrophobic surface: 368.473  Hydrophilic surface: 165.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.