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CHEMBRIDGE-ZINC01459825

 MMsINC code: MMs00694243
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1CCN(CC1)CCNc1nc2CC(CC(=O)c2cn1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N4O3/c1-27-17-4-2-15(3-5-17)16-12-19-18(20(26)13-16)14-23-21(24-19)22-6-7-25-8-10-28-11-9-25/h2-5,14,16H,6-13H2,1H3,(H,22,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -3.15324  SlogP: 2.14197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336088  Sterimol/B1: 2.2379  Sterimol/B2: 2.48275  Sterimol/B3: 5.142
  Sterimol/B4: 7.61246  Sterimol/L: 22.1911 
 
 Surface and Volume Properties
  Accessible surface: 685.688  Positive charged surface: 544.592  Negative charged surface: 141.096  Volume: 370.125
  Hydrophobic surface: 566.412  Hydrophilic surface: 119.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00694244
CHEMBRIDGE-ZINC01459825