MMsINC Database Search


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MMsINC code: MMs00077812

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(Cc1nc2c(n1C(C)C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O2/c1-13(2)20-17-7-5-4-6-16(17)19-18(20)12-22-15-10-8-14(21-3)9-11-15/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3899 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.05349	SlogP: 4.5667	Reactive groups: 0

Topological Properties
Globularity: 0.0759757	Sterimol/B1: 2.48496	Sterimol/B2: 2.53969	Sterimol/B3: 5.17254
Sterimol/B4: 7.60217	Sterimol/L: 17.7527

Surface and Volume Properties
Accessible surface: 565.658	Positive charged surface: 363.774	Negative charged surface: 201.883	Volume: 299.5
Hydrophobic surface: 480.59	Hydrophilic surface: 85.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.