MMsINC Database Search


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MMsINC code: MMs00703634

Type: Ionized
Formula: C₁₆H₂₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C16H21N3O2/c20-16(15-12-13-4-1-2-5-14(13)18-15)17-6-3-7-19-8-10-21-11-9-19/h1-2,4-5,12,18H,3,6-11H2,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1021 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -2.34058	SlogP: 0.2029	Reactive groups: 0

Topological Properties
Globularity: 0.0348653	Sterimol/B1: 2.95995	Sterimol/B2: 3.43634	Sterimol/B3: 3.95496
Sterimol/B4: 5.33955	Sterimol/L: 18.4731

Surface and Volume Properties
Accessible surface: 562.267	Positive charged surface: 405.789	Negative charged surface: 151.071	Volume: 291.875
Hydrophobic surface: 451.976	Hydrophilic surface: 110.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00703633
CHEMBRIDGE-ZINC02180677