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COMGENEX-ZINC04372079

 MMsINC code: MMs01133231
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(NCc1ccccc1)c1cc(NC(=O)C(CCCC)CC)ccc1N1CCCCC1
InChI:   InChI=1/C27H37N3O2/c1-3-5-14-22(4-2)26(31)29-23-15-16-25(30-17-10-7-11-18-30)24(19-23)27(32)28-20-21-12-8-6-9-13-21/h6,8-9,12-13,15-16,19,22H,3-5,7,10-11,14,17-18,20H2,1-2H3,(H,28,32)(H,29,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -6.65434  SlogP: 6.0282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689429  Sterimol/B1: 2.92413  Sterimol/B2: 5.62367  Sterimol/B3: 7.218
  Sterimol/B4: 9.04188  Sterimol/L: 18.7983 
 
 Surface and Volume Properties
  Accessible surface: 807.644  Positive charged surface: 573.237  Negative charged surface: 234.407  Volume: 457.25
  Hydrophobic surface: 697.135  Hydrophilic surface: 110.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.