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PUBCHEM-ZINC05032540

 MMsINC code: MMs03191102
Type: Neutral
Formula: C26H32N2O
SMILES:   O(C)c1cc(C)c(cc1C)CN1C2CCCc3c2n(CCC1)c1c3cc(cc1)C
InChI:   InChI=1/C26H32N2O/c1-17-9-10-23-22(13-17)21-7-5-8-24-26(21)28(23)12-6-11-27(24)16-20-14-19(3)25(29-4)15-18(20)2/h9-10,13-15,24H,5-8,11-12,16H2,1-4H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.555 g/mol  logS: -5.45777  SlogP: 6.48673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168034  Sterimol/B1: 2.87216  Sterimol/B2: 3.91783  Sterimol/B3: 5.92613
  Sterimol/B4: 7.35736  Sterimol/L: 17.8059 
 
 Surface and Volume Properties
  Accessible surface: 669.696  Positive charged surface: 491.032  Negative charged surface: 172.757  Volume: 407.5
  Hydrophobic surface: 660.295  Hydrophilic surface: 9.4010000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03191103
PUBCHEM-ZINC05032540