MMsINC Database Search


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MMsINC code: MMs01956179

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O1C(CN(CC1C)CC(=O)c1c2cc(ccc2[nH]c1)C)C

InChI:

InChI=1/C17H22N2O2/c1-11-4-5-16-14(6-11)15(7-18-16)17(20)10-19-8-12(2)21-13(3)9-19/h4-7,12-13,18H,8-10H2,1-3H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8078 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.2974	SlogP: 2.76822	Reactive groups: 0

Topological Properties
Globularity: 0.0489507	Sterimol/B1: 2.51172	Sterimol/B2: 2.55938	Sterimol/B3: 4.48744
Sterimol/B4: 7.14406	Sterimol/L: 16.2763

Surface and Volume Properties
Accessible surface: 558.773	Positive charged surface: 375.125	Negative charged surface: 177.74	Volume: 292.25
Hydrophobic surface: 435.807	Hydrophilic surface: 122.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.