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CHEMDIV-ZINC06721263

 MMsINC code: MMs01000786
Type: Neutral
Formula: C21H26N3+
SMILES:   [nH+]1c2cc(NCc3ccc(cc3)C)ccc2n(c1)C1CCCCC1
InChI:   InChI=1/C21H25N3/c1-16-7-9-17(10-8-16)14-22-18-11-12-21-20(13-18)23-15-24(21)19-5-3-2-4-6-19/h7-13,15,19,22H,2-6,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -5.18362  SlogP: 5.24302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042032  Sterimol/B1: 3.63778  Sterimol/B2: 3.64847  Sterimol/B3: 3.75157
  Sterimol/B4: 4.50724  Sterimol/L: 20.4938 
 
 Surface and Volume Properties
  Accessible surface: 633.103  Positive charged surface: 457.105  Negative charged surface: 175.997  Volume: 343.5
  Hydrophobic surface: 557.779  Hydrophilic surface: 75.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01000787
CHEMDIV-ZINC06721263