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CHEMBRIDGE-ZINC01015822

 MMsINC code: MMs00652040
Type: Neutral
Formula: C21H29N3O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C21H29N3O2/c1-16-12-17(2)21(18(3)13-16)26-15-19(25)14-23-8-10-24(11-9-23)20-6-4-5-7-22-20/h4-7,12-13,19,25H,8-11,14-15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -2.84918  SlogP: 2.56876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033642  Sterimol/B1: 3.5761  Sterimol/B2: 3.60939  Sterimol/B3: 4.61683
  Sterimol/B4: 4.66219  Sterimol/L: 21.3333 
 
 Surface and Volume Properties
  Accessible surface: 663.969  Positive charged surface: 483.809  Negative charged surface: 180.16  Volume: 370.625
  Hydrophobic surface: 602.587  Hydrophilic surface: 61.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00652041
CHEMBRIDGE-ZINC01015822