MMsINC Database Search


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MMsINC code: MMs00139113

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CC(O)Cn1nc(cc1C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H20N2O2/c1-13-9-14(2)20(19-13)11-17(21)12-22-18-8-7-15-5-3-4-6-16(15)10-18/h3-10,17,21H,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4533 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.86177	SlogP: 3.35944	Reactive groups: 0

Topological Properties
Globularity: 0.0562104	Sterimol/B1: 2.37071	Sterimol/B2: 2.64546	Sterimol/B3: 4.72413
Sterimol/B4: 5.49007	Sterimol/L: 18.8592

Surface and Volume Properties
Accessible surface: 579.82	Positive charged surface: 350.873	Negative charged surface: 217.58	Volume: 300.625
Hydrophobic surface: 516.941	Hydrophilic surface: 62.879

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.