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PUBCHEM-ZINC03739622

 MMsINC code: MMs03065895
Type: Neutral
Formula: C24H26N2O
SMILES:   O(C)c1c2c(ccc1-c1[nH]c3c(cc(cc3)C)c1CCCCN)cccc2
InChI:   InChI=1/C24H26N2O/c1-16-10-13-22-21(15-16)19(9-5-6-14-25)23(26-22)20-12-11-17-7-3-4-8-18(17)24(20)27-2/h3-4,7-8,10-13,15,26H,5-6,9,14,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.485 g/mol  logS: -6.60207  SlogP: 5.58649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119681  Sterimol/B1: 3.83398  Sterimol/B2: 3.95126  Sterimol/B3: 4.17246
  Sterimol/B4: 9.4436  Sterimol/L: 16.8555 
 
 Surface and Volume Properties
  Accessible surface: 659.052  Positive charged surface: 444.228  Negative charged surface: 200.415  Volume: 375.875
  Hydrophobic surface: 561.957  Hydrophilic surface: 97.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03065896
PUBCHEM-ZINC03739622