MMsINC Database Search


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MMsINC code: MMs03339470

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O=C1N(Cc2ccccc2)C(COC(C)(C)C)C1NC(=O)C

InChI:

InChI=1/C17H24N2O3/c1-12(20)18-15-14(11-22-17(2,3)4)19(16(15)21)10-13-8-6-5-7-9-13/h5-9,14-15H,10-11H2,1-4H3,(H,18,20)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9414 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.87806	SlogP: 1.9836	Reactive groups: 0

Topological Properties
Globularity: 0.276665	Sterimol/B1: 2.48857	Sterimol/B2: 2.87102	Sterimol/B3: 6.05196
Sterimol/B4: 8.05769	Sterimol/L: 12.2118

Surface and Volume Properties
Accessible surface: 544.859	Positive charged surface: 305.488	Negative charged surface: 204.875	Volume: 312.5
Hydrophobic surface: 396.382	Hydrophilic surface: 148.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.