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IFLAB-ZINC03007672

 MMsINC code: MMs02004512
Type: Neutral
Formula: C22H27N3O5
SMILES:   O1C(CN(CC1C)C(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2)C
InChI:   InChI=1/C22H27N3O5/c1-15-11-25(12-16(2)30-15)22(28)21(27)18-13-24(19-6-4-3-5-17(18)19)14-20(26)23-7-9-29-10-8-23/h3-6,13,15-16H,7-12,14H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -3.24424  SlogP: 1.585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716648  Sterimol/B1: 2.63546  Sterimol/B2: 5.14649  Sterimol/B3: 5.60834
  Sterimol/B4: 6.91016  Sterimol/L: 17.0595 
 
 Surface and Volume Properties
  Accessible surface: 692.806  Positive charged surface: 492.316  Negative charged surface: 194.233  Volume: 395
  Hydrophobic surface: 549.254  Hydrophilic surface: 143.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.