MMsINC Database Search


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MMsINC code: MMs02075361

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)CC(C)C)cc(c23)C1C

InChI:

InChI=1/C17H22N2O2/c1-10(2)7-15(20)18-13-8-12-5-4-6-19-16(12)14(9-13)11(3)17(19)21/h8-11H,4-7H2,1-3H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8389 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.69392	SlogP: 3.06747	Reactive groups: 0

Topological Properties
Globularity: 0.0603246	Sterimol/B1: 2.33867	Sterimol/B2: 2.38019	Sterimol/B3: 4.47946
Sterimol/B4: 7.8917	Sterimol/L: 15.7036

Surface and Volume Properties
Accessible surface: 537.465	Positive charged surface: 389.399	Negative charged surface: 148.065	Volume: 289.625
Hydrophobic surface: 402.186	Hydrophilic surface: 135.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.