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CHEMDIV-ZINC03035906

 MMsINC code: MMs00906195
Type: Neutral
Formula: C21H30N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2ncn(c2cc1)C1CCCCCC1
InChI:   InChI=1/C21H30N4O2/c26-21(22-9-10-24-11-13-27-14-12-24)17-7-8-20-19(15-17)23-16-25(20)18-5-3-1-2-4-6-18/h7-8,15-16,18H,1-6,9-14H2,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -4.02045  SlogP: 3.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339612  Sterimol/B1: 3.76122  Sterimol/B2: 4.11609  Sterimol/B3: 4.5029
  Sterimol/B4: 4.88755  Sterimol/L: 20.1465 
 
 Surface and Volume Properties
  Accessible surface: 667.201  Positive charged surface: 513.648  Negative charged surface: 153.553  Volume: 374.875
  Hydrophobic surface: 580.872  Hydrophilic surface: 86.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00906196
CHEMDIV-ZINC03035906