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PUBCHEM-ZINC03689230

 MMsINC code: MMs03042956
Type: Neutral
Formula: C26H37N3
SMILES:   [nH]1c2c(cccc2C(CC)C)c(CCCCN)c1-c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C26H37N3/c1-5-19(4)22-12-10-13-24-23(11-8-9-18-27)25(28-26(22)24)20-14-16-21(17-15-20)29(6-2)7-3/h10,12-17,19,28H,5-9,11,18,27H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.603 g/mol  logS: -6.48785  SlogP: 6.47597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115394  Sterimol/B1: 2.27455  Sterimol/B2: 2.88319  Sterimol/B3: 6.11302
  Sterimol/B4: 10.9707  Sterimol/L: 16.1885 
 
 Surface and Volume Properties
  Accessible surface: 754.49  Positive charged surface: 547.499  Negative charged surface: 202.634  Volume: 437
  Hydrophobic surface: 569.391  Hydrophilic surface: 185.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042957
PUBCHEM-ZINC03689230