MMsINC Database Search


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MMsINC code: MMs00064599

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O(C)c1cc(O)c(cc1)CNc1nccc(c1)C

InChI:

InChI=1/C14H16N2O2/c1-10-5-6-15-14(7-10)16-9-11-3-4-12(18-2)8-13(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)=50.3302 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.16471	SlogP: 2.98272	Reactive groups: 0

Topological Properties
Globularity: 0.0776988	Sterimol/B1: 2.21724	Sterimol/B2: 3.65591	Sterimol/B3: 3.87837
Sterimol/B4: 5.627	Sterimol/L: 16.3401

Surface and Volume Properties
Accessible surface: 492.691	Positive charged surface: 350.612	Negative charged surface: 142.079	Volume: 245.125
Hydrophobic surface: 394.594	Hydrophilic surface: 98.097

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.