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PUBCHEM-ZINC02017365

 MMsINC code: MMs02853160
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(CCN(CC)CC)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C24H30N2O2/c1-6-25(7-2)14-15-28-21-12-13-23-22(16-21)24(19(5)27)18(4)26(23)20-10-8-17(3)9-11-20/h8-13,16H,6-7,14-15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.09492  SlogP: 5.17054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504367  Sterimol/B1: 3.20041  Sterimol/B2: 3.21712  Sterimol/B3: 3.99095
  Sterimol/B4: 9.4768  Sterimol/L: 18.9456 
 
 Surface and Volume Properties
  Accessible surface: 706.813  Positive charged surface: 463.036  Negative charged surface: 240.149  Volume: 400.25
  Hydrophobic surface: 622.206  Hydrophilic surface: 84.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02853161
PUBCHEM-ZINC02017365