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MMsINC code: MMs01809229

Type: Ionized
Formula: C₁₆H₂₃N₄O₂+

SMILES:

O1CC[NH+](CC1)CCc1nc2cc(NC(=O)C)ccc2n1C

InChI:

InChI=1/C16H22N4O2/c1-12(21)17-13-3-4-15-14(11-13)18-16(19(15)2)5-6-20-7-9-22-10-8-20/h3-4,11H,5-10H2,1-2H3,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1186 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -1.93987	SlogP: 0.34847	Reactive groups: 0

Topological Properties
Globularity: 0.0241849	Sterimol/B1: 2.56486	Sterimol/B2: 3.1744	Sterimol/B3: 3.18263
Sterimol/B4: 7.75425	Sterimol/L: 17.4493

Surface and Volume Properties
Accessible surface: 579.978	Positive charged surface: 450.093	Negative charged surface: 129.885	Volume: 304.125
Hydrophobic surface: 470.001	Hydrophilic surface: 109.977

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:

MMs01809228
IBS-ZINC02227823