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IBS-ZINC04863182

 MMsINC code: MMs01902731
Type: Neutral
Formula: C17H25N3O2
SMILES:   O(C)c1cc2c([nH]cc2C(O)CN2CCN(CC2)CC)cc1
InChI:   InChI=1/C17H25N3O2/c1-3-19-6-8-20(9-7-19)12-17(21)15-11-18-16-5-4-13(22-2)10-14(15)16/h4-5,10-11,17-18,21H,3,6-9,12H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -1.76801  SlogP: 1.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508815  Sterimol/B1: 2.95411  Sterimol/B2: 3.83222  Sterimol/B3: 3.94393
  Sterimol/B4: 7.57881  Sterimol/L: 15.8809 
 
 Surface and Volume Properties
  Accessible surface: 565.757  Positive charged surface: 434.145  Negative charged surface: 128.224  Volume: 310.25
  Hydrophobic surface: 445.735  Hydrophilic surface: 120.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01902732
IBS-ZINC04863182