MMsINC Database Search


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MMsINC code: MMs02669034

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C1N(CC(O)CNc2ccc(cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H18N2O3/c1-12-6-8-13(9-7-12)19-10-14(21)11-20-17(22)15-4-2-3-5-16(15)18(20)23/h2-9,14,19,21H,10-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2718 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.79691	SlogP: 2.06402	Reactive groups: 0

Topological Properties
Globularity: 0.0453716	Sterimol/B1: 3.61137	Sterimol/B2: 3.62428	Sterimol/B3: 3.68359
Sterimol/B4: 3.88415	Sterimol/L: 19.0169

Surface and Volume Properties
Accessible surface: 573.592	Positive charged surface: 336.308	Negative charged surface: 237.285	Volume: 300.25
Hydrophobic surface: 453.892	Hydrophilic surface: 119.7

Pharmacophoric Properties
Hydrogen bond donors: 2	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.