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NCID-ZINC04771855

 MMsINC code: MMs02402890
Type: Neutral
Formula: C32H48N4O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NC(CCCN(CC)CC)C)ccc2NC(CCCN(CC)CC)C
InChI:   InChI=1/C32H48N4O2/c1-7-35(8-2)21-13-15-23(5)33-27-19-20-28(34-24(6)16-14-22-36(9-3)10-4)30-29(27)31(37)25-17-11-12-18-26(25)32(30)38/h11-12,17-20,23-24,33-34H,7-10,13-16,21-22H2,1-6H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.762 g/mol  logS: -6.04404  SlogP: 6.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782273  Sterimol/B1: 2.50255  Sterimol/B2: 4.80108  Sterimol/B3: 5.79889
  Sterimol/B4: 10.9837  Sterimol/L: 23.3498 
 
 Surface and Volume Properties
  Accessible surface: 927.96  Positive charged surface: 665.339  Negative charged surface: 262.621  Volume: 558.125
  Hydrophobic surface: 743.088  Hydrophilic surface: 184.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02402891
NCID-ZINC04771855