MMsINC Database Search


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MMsINC code: MMs00707328

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)C)CC(C)C)C

InChI:

InChI=1/C17H22N2O2/c1-11(2)9-19(13(4)20)10-15-8-14-6-5-12(3)7-16(14)18-17(15)21/h5-8,11H,9-10H2,1-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2206 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.50339	SlogP: 2.83502	Reactive groups: 0

Topological Properties
Globularity: 0.0793904	Sterimol/B1: 2.81487	Sterimol/B2: 3.27948	Sterimol/B3: 4.27407
Sterimol/B4: 5.22019	Sterimol/L: 15.8874

Surface and Volume Properties
Accessible surface: 532.883	Positive charged surface: 343.966	Negative charged surface: 188.917	Volume: 296.375
Hydrophobic surface: 407.832	Hydrophilic surface: 125.051

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