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PUBCHEM-ZINC05549408

 MMsINC code: MMs03304103
Type: Neutral
Formula: C26H30N2O2
SMILES:   OC(=O)C1CC2(C(N(CCC2)Cc2ccccc2)c2c1n(c1c2cccc1)C)CC
InChI:   InChI=1/C26H30N2O2/c1-3-26-14-9-15-28(17-18-10-5-4-6-11-18)24(26)22-19-12-7-8-13-21(19)27(2)23(22)20(16-26)25(29)30/h4-8,10-13,20,24H,3,9,14-17H2,1-2H3,(H,29,30)/t20-,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=283.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -4.9628  SlogP: 6.2048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226888  Sterimol/B1: 2.48339  Sterimol/B2: 3.91216  Sterimol/B3: 5.61002
  Sterimol/B4: 8.57928  Sterimol/L: 13.735 
 
 Surface and Volume Properties
  Accessible surface: 584.712  Positive charged surface: 383.895  Negative charged surface: 197.754  Volume: 394.375
  Hydrophobic surface: 512.158  Hydrophilic surface: 72.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.