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PUBCHEM-ZINC03690235

 MMsINC code: MMs03043499
Type: Neutral
Formula: C21H26N2
SMILES:   [nH]1c2c(cccc2)c(CCCCN)c1-c1c(cc(cc1C)C)C
InChI:   InChI=1/C21H26N2/c1-14-12-15(2)20(16(3)13-14)21-18(9-6-7-11-22)17-8-4-5-10-19(17)23-21/h4-5,8,10,12-13,23H,6-7,9,11,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -5.62165  SlogP: 5.04153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206657  Sterimol/B1: 4.16139  Sterimol/B2: 4.47978  Sterimol/B3: 4.59484
  Sterimol/B4: 8.78957  Sterimol/L: 14.757 
 
 Surface and Volume Properties
  Accessible surface: 592.102  Positive charged surface: 403.446  Negative charged surface: 185.442  Volume: 334.375
  Hydrophobic surface: 506.428  Hydrophilic surface: 85.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03043500
PUBCHEM-ZINC03690235