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ENAMINE-ZINC00144815

 MMsINC code: MMs01225508
Type: Neutral
Formula: C21H24N4O
SMILES:   O(C)c1ccc(cc1)-c1nc(N2CCN(CC2)CC)c2c(n1)cccc2
InChI:   InChI=1/C21H24N4O/c1-3-24-12-14-25(15-13-24)21-18-6-4-5-7-19(18)22-20(23-21)16-8-10-17(26-2)11-9-16/h4-11H,3,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -5.48307  SlogP: 3.4473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054272  Sterimol/B1: 2.19857  Sterimol/B2: 2.7133  Sterimol/B3: 4.57613
  Sterimol/B4: 11.4498  Sterimol/L: 15.9999 
 
 Surface and Volume Properties
  Accessible surface: 633.796  Positive charged surface: 452.175  Negative charged surface: 171.775  Volume: 351.75
  Hydrophobic surface: 563.242  Hydrophilic surface: 70.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01225509
ENAMINE-ZINC00144815