MMsINC Database Search


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MMsINC code: MMs02885339

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(C)c1cc2c(n(C)c(C)c2C(=O)C(=O)N(CC)CC)cc1

InChI:

InChI=1/C17H22N2O3/c1-6-19(7-2)17(21)16(20)15-11(3)18(4)14-9-8-12(22-5)10-13(14)15/h8-10H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9554 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -2.95847	SlogP: 2.90562	Reactive groups: 0

Topological Properties
Globularity: 0.101183	Sterimol/B1: 3.45422	Sterimol/B2: 4.02892	Sterimol/B3: 4.42742
Sterimol/B4: 8.4179	Sterimol/L: 11.9954

Surface and Volume Properties
Accessible surface: 532.336	Positive charged surface: 375.632	Negative charged surface: 153.078	Volume: 307
Hydrophobic surface: 434.22	Hydrophilic surface: 98.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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.