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CHEMBRIDGE-ZINC02841145

 MMsINC code: MMs00724481
Type: Neutral
Formula: C26H30N2O2
SMILES:   O(CC(O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H30N2O2/c29-24(21-30-25-14-8-3-9-15-25)20-27-16-18-28(19-17-27)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,24,26,29H,16-21H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -4.71314  SlogP: 3.929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563463  Sterimol/B1: 2.42784  Sterimol/B2: 3.37735  Sterimol/B3: 4.65212
  Sterimol/B4: 9.11598  Sterimol/L: 20.147 
 
 Surface and Volume Properties
  Accessible surface: 728.295  Positive charged surface: 477.626  Negative charged surface: 250.669  Volume: 417.875
  Hydrophobic surface: 679.836  Hydrophilic surface: 48.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00724482
CHEMBRIDGE-ZINC02841145