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PUBCHEM-ZINC03606227

 MMsINC code: MMs03020309
Type: Neutral
Formula: C26H32N2O
SMILES:   O(CCN(C)C)c1ccc(cc1)C(C(C(N)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H32N2O/c1-20(27)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-28(2)3/h4-17,20,25-26H,18-19,27H2,1-3H3/t20-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.555 g/mol  logS: -4.73314  SlogP: 4.8899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109846  Sterimol/B1: 3.63829  Sterimol/B2: 4.59195  Sterimol/B3: 5.60235
  Sterimol/B4: 7.90303  Sterimol/L: 16.8074 
 
 Surface and Volume Properties
  Accessible surface: 695.563  Positive charged surface: 509.991  Negative charged surface: 185.572  Volume: 417.125
  Hydrophobic surface: 622.81  Hydrophilic surface: 72.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03020310
PUBCHEM-ZINC03606227