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PUBCHEM-ZINC03688235

 MMsINC code: MMs03042592
Type: Neutral
Formula: C21H26N2
SMILES:   [nH]1c2c(c(CCCCN)c1-c1ccc(cc1)C)c(cc(c2)C)C
InChI:   InChI=1/C21H26N2/c1-14-7-9-17(10-8-14)21-18(6-4-5-11-22)20-16(3)12-15(2)13-19(20)23-21/h7-10,12-13,23H,4-6,11,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0115 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: 0.0865318  Sterimol/B1: 2.48897  Sterimol/B2: 3.4311  Sterimol/B3: 3.50338
  Sterimol/B4: 9.76937  Sterimol/L: 15.6911 
 
 Surface and Volume Properties
  Accessible surface: 600.979  Positive charged surface: 405.644  Negative charged surface: 190.611  Volume: 335
  Hydrophobic surface: 511.522  Hydrophilic surface: 89.457
 
 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


MMs03042593
PUBCHEM-ZINC03688235