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IBS-ZINC02414474

 MMsINC code: MMs01856337
Type: Neutral
Formula: C22H25N5O2
SMILES:   O1CCCC1Cn1c2N=C(N(C(CC)C)C(=O)c2c2nc3c(nc12)cccc3)C
InChI:   InChI=1/C22H25N5O2/c1-4-13(2)27-14(3)23-20-18(22(27)28)19-21(26(20)12-15-8-7-11-29-15)25-17-10-6-5-9-16(17)24-19/h5-6,9-10,13,15H,4,7-8,11-12H2,1-3H3/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -5.11682  SlogP: 4.3341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954775  Sterimol/B1: 2.15649  Sterimol/B2: 5.95963  Sterimol/B3: 6.71422
  Sterimol/B4: 7.19785  Sterimol/L: 14.4339 
 
 Surface and Volume Properties
  Accessible surface: 662.488  Positive charged surface: 462.051  Negative charged surface: 200.437  Volume: 377.25
  Hydrophobic surface: 554.032  Hydrophilic surface: 108.456
 
 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.