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PUBCHEM-ZINC05576214

 MMsINC code: MMs03311992
Type: Neutral
Formula: C21H30N2
SMILES:   N1(CCN(CC1)Cc1ccc(cc1)CC)CC1C2CC(C1)C=C2
InChI:   InChI=1/C21H30N2/c1-2-17-3-5-18(6-4-17)15-22-9-11-23(12-10-22)16-21-14-19-7-8-20(21)13-19/h3-8,19-21H,2,9-16H2,1H3/t19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.485 g/mol  logS: -3.71543  SlogP: 3.84517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517256  Sterimol/B1: 3.11845  Sterimol/B2: 3.35738  Sterimol/B3: 3.8035
  Sterimol/B4: 5.24202  Sterimol/L: 19.4158 
 
 Surface and Volume Properties
  Accessible surface: 604.509  Positive charged surface: 469.369  Negative charged surface: 135.139  Volume: 343.375
  Hydrophobic surface: 543.774  Hydrophilic surface: 60.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03311993
PUBCHEM-ZINC05576214