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PUBCHEM-ZINC03599570

 MMsINC code: MMs03018691
Type: Neutral
Formula: C23H26N2O2
SMILES:   O1C(COC12c1c(C=Cc3c2cccc3)cccc1)CN1CCN(CC1)C
InChI:   InChI=1/C23H26N2O2/c1-24-12-14-25(15-13-24)16-20-17-26-23(27-20)21-8-4-2-6-18(21)10-11-19-7-3-5-9-22(19)23/h2-11,20H,12-17H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -4.16282  SlogP: 3.3458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262067  Sterimol/B1: 4.06834  Sterimol/B2: 4.86045  Sterimol/B3: 6.07966
  Sterimol/B4: 6.64526  Sterimol/L: 13.947 
 
 Surface and Volume Properties
  Accessible surface: 606.269  Positive charged surface: 458.507  Negative charged surface: 147.762  Volume: 366.25
  Hydrophobic surface: 600.181  Hydrophilic surface: 6.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03018692
PUBCHEM-ZINC03599570