MMsINC Database Search


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MMsINC code: MMs00096266

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(C)c1ccccc1C(O)c1n(C)c(nc1)CC

InChI:

InChI=1/C14H18N2O2/c1-4-13-15-9-11(16(13)2)14(17)10-7-5-6-8-12(10)18-3/h5-9,14,17H,4H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2207 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -1.81939	SlogP: 2.52747	Reactive groups: 0

Topological Properties
Globularity: 0.20961	Sterimol/B1: 2.3134	Sterimol/B2: 4.4453	Sterimol/B3: 5.32699
Sterimol/B4: 5.34399	Sterimol/L: 12.1339

Surface and Volume Properties
Accessible surface: 461.926	Positive charged surface: 333.203	Negative charged surface: 128.723	Volume: 251.75
Hydrophobic surface: 381.27	Hydrophilic surface: 80.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.