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IBS-ZINC04746200

 MMsINC code: MMs01891487
Type: Neutral
Formula: C22H28N2O
SMILES:   O=C(N1CCCCC1)C1CCCN(C1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H28N2O/c25-22(24-14-4-1-5-15-24)20-11-7-13-23(17-20)16-19-10-6-9-18-8-2-3-12-21(18)19/h2-3,6,8-10,12,20H,1,4-5,7,11,13-17H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -4.2638  SlogP: 4.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895357  Sterimol/B1: 2.51186  Sterimol/B2: 3.77704  Sterimol/B3: 3.86533
  Sterimol/B4: 7.58174  Sterimol/L: 16.7823 
 
 Surface and Volume Properties
  Accessible surface: 598.78  Positive charged surface: 421.052  Negative charged surface: 169.796  Volume: 352.625
  Hydrophobic surface: 566.226  Hydrophilic surface: 32.554
 
 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


MMs01891488
IBS-ZINC04746200