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PUBCHEM-ZINC03687892

 MMsINC code: MMs03042362
Type: Neutral
Formula: C25H34N2
SMILES:   [nH]1c2c(cc(cc2)C(CC)C)c(CCCCN)c1-c1c(cc(cc1C)C)C
InChI:   InChI=1/C25H34N2/c1-6-17(3)20-10-11-23-22(15-20)21(9-7-8-12-26)25(27-23)24-18(4)13-16(2)14-19(24)5/h10-11,13-15,17,27H,6-9,12,26H2,1-5H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.561 g/mol  logS: -7.64123  SlogP: 6.55503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108328  Sterimol/B1: 3.08268  Sterimol/B2: 4.96148  Sterimol/B3: 5.79265
  Sterimol/B4: 7.67244  Sterimol/L: 17.8594 
 
 Surface and Volume Properties
  Accessible surface: 692.698  Positive charged surface: 489.914  Negative charged surface: 199.055  Volume: 405.25
  Hydrophobic surface: 564.996  Hydrophilic surface: 127.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03042363
PUBCHEM-ZINC03687892