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AURORAFEINCHEMIE-ZINC04862849

 MMsINC code: MMs00471501
Type: Neutral
Formula: C21H30N2
SMILES:   N1(CCN(CC1)Cc1ccccc1)CC=1CCC(CC=1)C(C)=C
InChI:   InChI=1/C21H30N2/c1-18(2)21-10-8-20(9-11-21)17-23-14-12-22(13-15-23)16-19-6-4-3-5-7-19/h3-8,21H,1,9-17H2,2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.485 g/mol  logS: -4.08328  SlogP: 4.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696456  Sterimol/B1: 2.81133  Sterimol/B2: 2.91151  Sterimol/B3: 4.5463
  Sterimol/B4: 7.64888  Sterimol/L: 17.6689 
 
 Surface and Volume Properties
  Accessible surface: 616.797  Positive charged surface: 456.06  Negative charged surface: 160.737  Volume: 345.25
  Hydrophobic surface: 561.196  Hydrophilic surface: 55.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00471502
AURORAFEINCHEMIE-ZINC04862849