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PUBCHEM-ZINC03696163

 MMsINC code: MMs03046203
Type: Neutral
Formula: C24H35N3O2
SMILES:   O(CCN(CC)CC)c1cc2c(cc1OC)CCNC2c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H35N3O2/c1-6-27(7-2)14-15-29-23-17-21-19(16-22(23)28-5)12-13-25-24(21)18-8-10-20(11-9-18)26(3)4/h8-11,16-17,24-25H,6-7,12-15H2,1-5H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.563 g/mol  logS: -3.65763  SlogP: 3.81237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137671  Sterimol/B1: 3.75752  Sterimol/B2: 4.32649  Sterimol/B3: 6.46137
  Sterimol/B4: 9.3257  Sterimol/L: 15.9148 
 
 Surface and Volume Properties
  Accessible surface: 717.148  Positive charged surface: 593.595  Negative charged surface: 123.553  Volume: 418.125
  Hydrophobic surface: 649.175  Hydrophilic surface: 67.973
 
 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


MMs03046204
PUBCHEM-ZINC03696163