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IBS-ZINC02414472

 MMsINC code: MMs01856335
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)=97.9329 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: 0.103541  Sterimol/B1: 2.16632  Sterimol/B2: 5.9875  Sterimol/B3: 6.18756
  Sterimol/B4: 8.44031  Sterimol/L: 14.7617 
 
 Surface and Volume Properties
  Accessible surface: 659.39  Positive charged surface: 460.932  Negative charged surface: 198.458  Volume: 379
  Hydrophobic surface: 551.163  Hydrophilic surface: 108.227
 
 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.