MMsINC Database Search


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MMsINC code: MMs00125887

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)\C(=C/c1ccc(cc1)C)\C#N

InChI:

InChI=1/C17H21N3O2/c1-14-2-4-15(5-3-14)12-16(13-18)17(21)19-6-7-20-8-10-22-11-9-20/h2-5,12H,6-11H2,1H3,(H,19,21)/p+1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1175 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.06269	SlogP: -0.066696	Reactive groups: 0

Topological Properties
Globularity: 0.102367	Sterimol/B1: 2.13905	Sterimol/B2: 3.77587	Sterimol/B3: 4.01195
Sterimol/B4: 10.3536	Sterimol/L: 15.203

Surface and Volume Properties
Accessible surface: 578.406	Positive charged surface: 416.079	Negative charged surface: 162.327	Volume: 310.875
Hydrophobic surface: 436.706	Hydrophilic surface: 141.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00125886
ASINEX-ZINC00373520