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IFLAB-ZINC03007581

 MMsINC code: MMs02004448
Type: Neutral
Formula: C21H27N3O4
SMILES:   O1CCCC1CNC(=O)C(=O)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2
InChI:   InChI=1/C21H27N3O4/c1-3-23(4-2)19(25)14-24-13-17(16-9-5-6-10-18(16)24)20(26)21(27)22-12-15-8-7-11-28-15/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3,(H,22,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.46229  SlogP: 2.254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584551  Sterimol/B1: 2.43189  Sterimol/B2: 4.42298  Sterimol/B3: 5.86724
  Sterimol/B4: 8.50484  Sterimol/L: 18.7405 
 
 Surface and Volume Properties
  Accessible surface: 688.232  Positive charged surface: 469.366  Negative charged surface: 213.276  Volume: 380.375
  Hydrophobic surface: 530.133  Hydrophilic surface: 158.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.