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CHEMBRIDGE-ZINC04182693

 MMsINC code: MMs00765087
Type: Neutral
Formula: C21H26N4O2
SMILES:   O1CCN(CC1)CCNc1nc2CC(CC(=O)c2cn1)c1ccc(cc1)C
InChI:   InChI=1/C21H26N4O2/c1-15-2-4-16(5-3-15)17-12-19-18(20(26)13-17)14-23-21(24-19)22-6-7-25-8-10-27-11-9-25/h2-5,14,17H,6-13H2,1H3,(H,22,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -3.57678  SlogP: 2.44179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029536  Sterimol/B1: 2.55244  Sterimol/B2: 3.52137  Sterimol/B3: 3.70656
  Sterimol/B4: 7.30607  Sterimol/L: 21.5407 
 
 Surface and Volume Properties
  Accessible surface: 668.918  Positive charged surface: 507.258  Negative charged surface: 161.66  Volume: 363.625
  Hydrophobic surface: 560.955  Hydrophilic surface: 107.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00765088
CHEMBRIDGE-ZINC04182693