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IBS-ZINC04295549

 MMsINC code: MMs01883135
Type: Neutral
Formula: C21H23N5O
SMILES:   O=C(Nc1nc2n(n1)C(CC(N2)C)c1ccccc1)CCc1ccccc1
InChI:   InChI=1/C21H23N5O/c1-15-14-18(17-10-6-3-7-11-17)26-21(22-15)24-20(25-26)23-19(27)13-12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H2,22,23,24,25,27)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -5.23643  SlogP: 3.73837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488353  Sterimol/B1: 2.48111  Sterimol/B2: 3.33049  Sterimol/B3: 4.30474
  Sterimol/B4: 9.88894  Sterimol/L: 18.3586 
 
 Surface and Volume Properties
  Accessible surface: 663.15  Positive charged surface: 424.729  Negative charged surface: 238.421  Volume: 358.5
  Hydrophobic surface: 522.247  Hydrophilic surface: 140.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.