MMsINC Database Search


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MMsINC code: MMs01397067

Type: Ionized
Formula: C₁₆H₂₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H19N3O2/c20-16(17-7-8-19-9-11-21-12-10-19)15-6-5-13-3-1-2-4-14(13)18-15/h1-6H,7-12H2,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0632 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -2.43745	SlogP: -0.1203	Reactive groups: 0

Topological Properties
Globularity: 0.041558	Sterimol/B1: 3.25102	Sterimol/B2: 3.39263	Sterimol/B3: 3.55684
Sterimol/B4: 5.16122	Sterimol/L: 17.5961

Surface and Volume Properties
Accessible surface: 549.635	Positive charged surface: 397.839	Negative charged surface: 146.02	Volume: 285.375
Hydrophobic surface: 446.1	Hydrophilic surface: 103.535

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:

MMs01397066
ENAMINE-ZINC03363219