MMsINC Database Search


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MMsINC code: MMs01893995

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

O=C(C[NH+]1CCCCC1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C17H22N2O/c1-13-17(14-8-4-5-9-15(14)18(13)2)16(20)12-19-10-6-3-7-11-19/h4-5,8-9H,3,6-7,10-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4751 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -2.81474	SlogP: 2.09742	Reactive groups: 0

Topological Properties
Globularity: 0.0518988	Sterimol/B1: 2.08626	Sterimol/B2: 2.77527	Sterimol/B3: 3.70525
Sterimol/B4: 8.59492	Sterimol/L: 14.787

Surface and Volume Properties
Accessible surface: 533.704	Positive charged surface: 382.779	Negative charged surface: 145.925	Volume: 290.875
Hydrophobic surface: 488.293	Hydrophilic surface: 45.411

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01893994
IBS-ZINC04794441