MMsINC Database Search


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MMsINC code: MMs00125720

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)C(O)c1n(C)c(nc1)C(C)C

InChI:

InChI=1/C15H20N2O2/c1-10(2)15-16-9-13(17(15)3)14(18)11-6-5-7-12(8-11)19-4/h5-10,14,18H,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0554 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.02116	SlogP: 3.0885	Reactive groups: 0

Topological Properties
Globularity: 0.134623	Sterimol/B1: 3.81941	Sterimol/B2: 4.20242	Sterimol/B3: 4.43106
Sterimol/B4: 5.07139	Sterimol/L: 14.649

Surface and Volume Properties
Accessible surface: 508.627	Positive charged surface: 367.188	Negative charged surface: 141.439	Volume: 267
Hydrophobic surface: 406.816	Hydrophilic surface: 101.811

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.