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IBS-ZINC06665306

 MMsINC code: MMs01964303
Type: Neutral
Formula: C23H30N4O2
SMILES:   O1CCCC1Cn1c(C)c(C)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)CC(C)C
InChI:   InChI=1/C23H30N4O2/c1-14(2)12-20(28)26-23-21(22-24-18-9-5-6-10-19(18)25-22)15(3)16(4)27(23)13-17-8-7-11-29-17/h5-6,9-10,14,17H,7-8,11-13H2,1-4H3,(H,24,25)(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -5.74927  SlogP: 5.07824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526816  Sterimol/B1: 2.443  Sterimol/B2: 3.47808  Sterimol/B3: 3.538
  Sterimol/B4: 11.0736  Sterimol/L: 17.3803 
 
 Surface and Volume Properties
  Accessible surface: 670.019  Positive charged surface: 463.873  Negative charged surface: 206.146  Volume: 401.25
  Hydrophobic surface: 586.563  Hydrophilic surface: 83.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.