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PUBCHEM-ZINC05140565

 MMsINC code: MMs03212306
Type: Neutral
Formula: C26H34N2O
SMILES:   Oc1cc2C34C(C(N(CC3)CCc3ccc(N(C)C)cc3)Cc2cc1)CCCC4
InChI:   InChI=1/C26H34N2O/c1-27(2)21-9-6-19(7-10-21)12-15-28-16-14-26-13-4-3-5-23(26)25(28)17-20-8-11-22(29)18-24(20)26/h6-11,18,23,25,29H,3-5,12-17H2,1-2H3/t23-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.571 g/mol  logS: -4.96883  SlogP: 4.75924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771368  Sterimol/B1: 3.83599  Sterimol/B2: 4.25578  Sterimol/B3: 4.32112
  Sterimol/B4: 6.08764  Sterimol/L: 18.599 
 
 Surface and Volume Properties
  Accessible surface: 667.169  Positive charged surface: 511.964  Negative charged surface: 155.205  Volume: 405.375
  Hydrophobic surface: 614.037  Hydrophilic surface: 53.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03212307
PUBCHEM-ZINC05140565