MMsINC Database Search


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MMsINC code: MMs00751973

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1c(cccc1CC)CC)c1cc(N)ccc1

InChI:

InChI=1/C17H20N2O/c1-3-12-7-5-8-13(4-2)16(12)19-17(20)14-9-6-10-15(18)11-14/h5-11H,3-4,18H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8822 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.42713	SlogP: 3.64584	Reactive groups: 0

Topological Properties
Globularity: 0.109723	Sterimol/B1: 2.42124	Sterimol/B2: 3.12419	Sterimol/B3: 3.92419
Sterimol/B4: 9.15459	Sterimol/L: 14.4688

Surface and Volume Properties
Accessible surface: 519.866	Positive charged surface: 322.72	Negative charged surface: 197.146	Volume: 280.625
Hydrophobic surface: 391.482	Hydrophilic surface: 128.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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.