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CHEMBRIDGE-ZINC03684144

 MMsINC code: MMs00754536
Type: Neutral
Formula: C23H26N2O
SMILES:   O(Cc1cc2c3CCCC4N(CCn(c34)c2cc1)Cc1ccccc1)C
InChI:   InChI=1/C23H26N2O/c1-26-16-18-10-11-21-20(14-18)19-8-5-9-22-23(19)25(21)13-12-24(22)15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,22H,5,8-9,12-13,15-16H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -4.21351  SlogP: 5.57557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667314  Sterimol/B1: 3.10542  Sterimol/B2: 3.86481  Sterimol/B3: 5.04191
  Sterimol/B4: 6.53903  Sterimol/L: 18.2953 
 
 Surface and Volume Properties
  Accessible surface: 621.778  Positive charged surface: 453.838  Negative charged surface: 163.335  Volume: 358.5
  Hydrophobic surface: 597.581  Hydrophilic surface: 24.197
 
 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


MMs00754537
CHEMBRIDGE-ZINC03684144