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PUBCHEM-ZINC06027004

 MMsINC code: MMs03501922
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(CCCN(C)C)c1cc2c(cc1OC)CCNC2c1cc2c(cc1)cncc2
InChI:   InChI=1/C24H29N3O2/c1-27(2)11-4-12-29-23-15-21-18(14-22(23)28-3)8-10-26-24(21)19-5-6-20-16-25-9-7-17(20)13-19/h5-7,9,13-16,24,26H,4,8,10-12H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -3.89731  SlogP: 3.90447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948651  Sterimol/B1: 3.02492  Sterimol/B2: 4.90485  Sterimol/B3: 4.91258
  Sterimol/B4: 9.59356  Sterimol/L: 16.3093 
 
 Surface and Volume Properties
  Accessible surface: 690.888  Positive charged surface: 575.968  Negative charged surface: 107.758  Volume: 399.125
  Hydrophobic surface: 636.716  Hydrophilic surface: 54.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03501923
PUBCHEM-ZINC06027004