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NANOSIN-ZINC04718431

 MMsINC code: MMs02209603
Type: Neutral
Formula: C25H33NO2
SMILES:   O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C25H33NO2/c1-5-6-19-8-14-23(26-16-19)20-9-11-21(12-10-20)25(27)28-24-15-18(4)7-13-22(24)17(2)3/h8-12,14,16-18,22,24H,5-7,13,15H2,1-4H3/t18-,22+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.544 g/mol  logS: -7.31313  SlogP: 6.31867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649751  Sterimol/B1: 3.43731  Sterimol/B2: 4.81481  Sterimol/B3: 5.34278
  Sterimol/B4: 6.35671  Sterimol/L: 19.8519 
 
 Surface and Volume Properties
  Accessible surface: 702.775  Positive charged surface: 474.199  Negative charged surface: 223.397  Volume: 407.25
  Hydrophobic surface: 584.843  Hydrophilic surface: 117.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.