MMsINC Database Search


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MMsINC code: MMs01925438

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C17H22N2O2/c1-4-8-19(16(20)5-2)11-14-10-13-7-6-12(3)9-15(13)18-17(14)21/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1347 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.50339	SlogP: 2.97912	Reactive groups: 0

Topological Properties
Globularity: 0.0738356	Sterimol/B1: 2.38417	Sterimol/B2: 2.67282	Sterimol/B3: 4.46958
Sterimol/B4: 7.64183	Sterimol/L: 15.7878

Surface and Volume Properties
Accessible surface: 551.726	Positive charged surface: 368.743	Negative charged surface: 182.983	Volume: 295.375
Hydrophobic surface: 423.113	Hydrophilic surface: 128.613

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.