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NCID-ZINC05202627

 MMsINC code: MMs02448168
Type: Neutral
Formula: C29H45N3O2
SMILES:   O1CCN(CC1)CCCC(C(CC)C)(CNC(=O)CN(CC)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C29H45N3O2/c1-5-24(4)29(16-11-17-32-18-20-34-21-19-32,23-30-28(33)22-31(6-2)7-3)27-15-10-13-25-12-8-9-14-26(25)27/h8-10,12-15,24H,5-7,11,16-23H2,1-4H3,(H,30,33)/t24-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.698 g/mol  logS: -6.23757  SlogP: 4.6941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110562  Sterimol/B1: 2.3809  Sterimol/B2: 4.53847  Sterimol/B3: 5.2959
  Sterimol/B4: 11.1247  Sterimol/L: 19.4597 
 
 Surface and Volume Properties
  Accessible surface: 803.77  Positive charged surface: 594.828  Negative charged surface: 204.529  Volume: 497
  Hydrophobic surface: 692.806  Hydrophilic surface: 110.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02448169
NCID-ZINC05202627