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IBS-ZINC02272737

 MMsINC code: MMs01820756
Type: Neutral
Formula: C22H40N2
SMILES:   N(CC1C(CC(=CC1C)C)C)CCNCC1C(CC(=CC1C)C)C
InChI:   InChI=1/C22H40N2/c1-15-9-17(3)21(18(4)10-15)13-23-7-8-24-14-22-19(5)11-16(2)12-20(22)6/h9,11,17-24H,7-8,10,12-14H2,1-6H3/t17-,18+,19+,20-,21+,22-

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Potential Energy
Epot(MMFF94)=64.4066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.576 g/mol  logS: -3.8662  SlogP: 4.6424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577076  Sterimol/B1: 2.49054  Sterimol/B2: 2.87799  Sterimol/B3: 4.63788
  Sterimol/B4: 7.30169  Sterimol/L: 20.0238 
 
 Surface and Volume Properties
  Accessible surface: 681.518  Positive charged surface: 527.944  Negative charged surface: 153.574  Volume: 386.375
  Hydrophobic surface: 573.013  Hydrophilic surface: 108.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs01820758
IBS-ZINC02272737


MMs01820757
IBS-ZINC02272737