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PUBCHEM-ZINC01854404

 MMsINC code: MMs02827594
Type: Neutral
Formula: C21H27FN2O
SMILES:   Fc1ccc(cc1)C(OCCN1CCCN(CC1)C)c1ccccc1
InChI:   InChI=1/C21H27FN2O/c1-23-12-5-13-24(15-14-23)16-17-25-21(18-6-3-2-4-7-18)19-8-10-20(22)11-9-19/h2-4,6-11,21H,5,12-17H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.458 g/mol  logS: -3.71035  SlogP: 3.6647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253073  Sterimol/B1: 2.35476  Sterimol/B2: 5.12156  Sterimol/B3: 5.52483
  Sterimol/B4: 6.68283  Sterimol/L: 14.6232 
 
 Surface and Volume Properties
  Accessible surface: 590.504  Positive charged surface: 421.41  Negative charged surface: 169.094  Volume: 352.125
  Hydrophobic surface: 588.863  Hydrophilic surface: 1.641
 
 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


MMs02827595
PUBCHEM-ZINC01854404