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PUBCHEM-ZINC05499467

 MMsINC code: MMs03287824
Type: Neutral
Formula: C27H34N4
SMILES:   n1c2c(cc(cc2)C2CCCCC2)c(N\N=C\c2ccc(N(CC)CC)cc2)cc1C
InChI:   InChI=1/C27H34N4/c1-4-31(5-2)24-14-11-21(12-15-24)19-28-30-27-17-20(3)29-26-16-13-23(18-25(26)27)22-9-7-6-8-10-22/h11-19,22H,4-10H2,1-3H3,(H,29,30)/b28-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.597 g/mol  logS: -7.43865  SlogP: 6.88312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250819  Sterimol/B1: 2.40061  Sterimol/B2: 4.93595  Sterimol/B3: 6.01687
  Sterimol/B4: 6.27563  Sterimol/L: 20.639 
 
 Surface and Volume Properties
  Accessible surface: 769.724  Positive charged surface: 536.7  Negative charged surface: 227.846  Volume: 443.25
  Hydrophobic surface: 659.509  Hydrophilic surface: 110.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.