MMsINC Database Search


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MMsINC code: MMs01746376

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)C1CCCC1

InChI:

InChI=1/C17H20N2O/c20-17(12-5-1-2-6-12)19-10-9-16-14(11-19)13-7-3-4-8-15(13)18-16/h3-4,7-8,12,18H,1-2,5-6,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6793 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.39101	SlogP: 3.50917	Reactive groups: 0

Topological Properties
Globularity: 0.0626025	Sterimol/B1: 2.39263	Sterimol/B2: 3.48653	Sterimol/B3: 3.78637
Sterimol/B4: 6.03776	Sterimol/L: 15.9764

Surface and Volume Properties
Accessible surface: 512.463	Positive charged surface: 353.201	Negative charged surface: 152.48	Volume: 273.375
Hydrophobic surface: 452.947	Hydrophilic surface: 59.516

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