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PUBCHEM-ZINC04822172

 MMsINC code: MMs03175101
Type: Neutral
Formula: C22H28N2O
SMILES:   O=C(C(CCN1CCCCC1)(c1ccccc1)c1ncccc1)CC
InChI:   InChI=1/C22H28N2O/c1-2-21(25)22(19-11-5-3-6-12-19,20-13-7-8-15-23-20)14-18-24-16-9-4-10-17-24/h3,5-8,11-13,15H,2,4,9-10,14,16-18H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -3.226  SlogP: 4.2228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.285852  Sterimol/B1: 2.19803  Sterimol/B2: 2.5625  Sterimol/B3: 8.04109
  Sterimol/B4: 9.67257  Sterimol/L: 14.8503 
 
 Surface and Volume Properties
  Accessible surface: 603.312  Positive charged surface: 426.804  Negative charged surface: 176.508  Volume: 355.125
  Hydrophobic surface: 562.798  Hydrophilic surface: 40.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03175102
PUBCHEM-ZINC04822172