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PUBCHEM-ZINC03687781

 MMsINC code: MMs03042280
Type: Neutral
Formula: C21H20FN3
SMILES:   Fc1c2[nH]c(-c3c4c(nccc4)ccc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C21H20FN3/c22-18-10-3-7-17-16(6-1-2-12-23)20(25-21(17)18)15-8-4-11-19-14(15)9-5-13-24-19/h3-5,7-11,13,25H,1-2,6,12,23H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.41 g/mol  logS: -5.08341  SlogP: 4.80357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286341  Sterimol/B1: 4.36649  Sterimol/B2: 4.4455  Sterimol/B3: 5.59514
  Sterimol/B4: 8.70012  Sterimol/L: 13.6442 
 
 Surface and Volume Properties
  Accessible surface: 587.22  Positive charged surface: 387.165  Negative charged surface: 193.807  Volume: 327.75
  Hydrophobic surface: 479.101  Hydrophilic surface: 108.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03042281
PUBCHEM-ZINC03687781