MMsINC Database Search


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MMsINC code: MMs00334222

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O(CC)c1c(cccc1OC)CNCc1cccnc1

InChI:

InChI=1/C16H20N2O2/c1-3-20-16-14(7-4-8-15(16)19-2)12-18-11-13-6-5-9-17-10-13/h4-10,18H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1774 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.06311	SlogP: 3.3115	Reactive groups: 0

Topological Properties
Globularity: 0.143593	Sterimol/B1: 2.25284	Sterimol/B2: 3.56258	Sterimol/B3: 4.36397
Sterimol/B4: 8.74954	Sterimol/L: 14.9104

Surface and Volume Properties
Accessible surface: 540.694	Positive charged surface: 402.355	Negative charged surface: 138.339	Volume: 283
Hydrophobic surface: 469.969	Hydrophilic surface: 70.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00334223
ASINEX-ZINC04413455