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NCID-ZINC05596353

 MMsINC code: MMs02478516
Type: Neutral
Formula: C18H21N2+
SMILES:   [NH+]1(C2Cc3c(cc(NC)cc3)C1(c1c2cccc1)C)C
InChI:   InChI=1/C18H20N2/c1-18-15-7-5-4-6-14(15)17(20(18)3)10-12-8-9-13(19-2)11-16(12)18/h4-9,11,17,19H,10H2,1-3H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -3.42978  SlogP: 2.52427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299601  Sterimol/B1: 1.969  Sterimol/B2: 4.19816  Sterimol/B3: 5.50747
  Sterimol/B4: 6.67513  Sterimol/L: 12.9811 
 
 Surface and Volume Properties
  Accessible surface: 499.685  Positive charged surface: 374.863  Negative charged surface: 124.822  Volume: 283.375
  Hydrophobic surface: 435.482  Hydrophilic surface: 64.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs02478517
NCID-ZINC05596353