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CHEMDIV-ZINC02912540

 MMsINC code: MMs00889608
Type: Neutral
Formula: C21H30N4O2
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCCCN1CCCCC1)cccc2
InChI:   InChI=1/C21H30N4O2/c26-20(22-11-7-14-24-12-4-1-5-13-24)17-8-6-15-25(16-17)21-23-18-9-2-3-10-19(18)27-21/h2-3,9-10,17H,1,4-8,11-16H2,(H,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -3.87928  SlogP: 3.0364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042202  Sterimol/B1: 2.87053  Sterimol/B2: 3.734  Sterimol/B3: 4.05844
  Sterimol/B4: 10.0735  Sterimol/L: 18.5577 
 
 Surface and Volume Properties
  Accessible surface: 695.716  Positive charged surface: 529.771  Negative charged surface: 165.945  Volume: 373.875
  Hydrophobic surface: 606.102  Hydrophilic surface: 89.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00889609
CHEMDIV-ZINC02912540