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NCID-ZINC05064525

 MMsINC code: MMs02435896
Type: Tautomer
Formula: C21H32N2
SMILES:   N(CCC(C(CC)C)(CN)c1c2c(ccc1)cccc2)(CC)C
InChI:   InChI=1/C21H32N2/c1-5-17(3)21(16-22,14-15-23(4)6-2)20-13-9-11-18-10-7-8-12-19(18)20/h7-13,17H,5-6,14-16,22H2,1-4H3/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.501 g/mol  logS: -5.03801  SlogP: 4.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306146  Sterimol/B1: 2.23765  Sterimol/B2: 2.80515  Sterimol/B3: 6.61763
  Sterimol/B4: 9.32178  Sterimol/L: 13.4871 
 
 Surface and Volume Properties
  Accessible surface: 566.843  Positive charged surface: 414.299  Negative charged surface: 147.617  Volume: 341.125
  Hydrophobic surface: 469.446  Hydrophilic surface: 97.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02435895
NCID-ZINC05064525