MMsINC Database Search


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MMsINC code: MMs00495034

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

OC=1c2c(NC(=O)C=1CC(=O)N(C(C)C)C(C)C)cccc2

InChI:

InChI=1/C17H22N2O3/c1-10(2)19(11(3)4)15(20)9-13-16(21)12-7-5-6-8-14(12)18-17(13)22/h5-8,10-11H,9H2,1-4H3,(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.254 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.1562	SlogP: 2.9433	Reactive groups: 0

Topological Properties
Globularity: 0.130612	Sterimol/B1: 2.92713	Sterimol/B2: 3.3135	Sterimol/B3: 5.43558
Sterimol/B4: 5.44316	Sterimol/L: 15.0181

Surface and Volume Properties
Accessible surface: 523.602	Positive charged surface: 323.472	Negative charged surface: 200.131	Volume: 298
Hydrophobic surface: 345.817	Hydrophilic surface: 177.785

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

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.