MMsINC Database Search


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MMsINC code: MMs00352182

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O(C)c1cccc(CNc2nc(ccc2)C)c1O

InChI:

InChI=1/C14H16N2O2/c1-10-5-3-8-13(16-10)15-9-11-6-4-7-12(18-2)14(11)17/h3-8,17H,9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7817 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.00418	SlogP: 2.98272	Reactive groups: 0

Topological Properties
Globularity: 0.0792843	Sterimol/B1: 2.29767	Sterimol/B2: 2.94088	Sterimol/B3: 4.71216
Sterimol/B4: 5.60436	Sterimol/L: 15.2616

Surface and Volume Properties
Accessible surface: 494.233	Positive charged surface: 339.093	Negative charged surface: 155.14	Volume: 245
Hydrophobic surface: 403.281	Hydrophilic surface: 90.952

Pharmacophoric Properties
Hydrogen bond donors: 2	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.