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MMsINC code: MMs01606260

Type: Ionized
Formula: C₁₆H₂₃N₄O₂+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)c1n[nH]c2c1cccc2)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9014 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.78605	SlogP: -0.0136	Reactive groups: 0

Topological Properties
Globularity: 0.107843	Sterimol/B1: 2.88998	Sterimol/B2: 3.75965	Sterimol/B3: 3.89223
Sterimol/B4: 6.52511	Sterimol/L: 14.1613

Surface and Volume Properties
Accessible surface: 526.067	Positive charged surface: 380.83	Negative charged surface: 140.049	Volume: 299.75
Hydrophobic surface: 397.224	Hydrophilic surface: 128.843

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01606259
ENAMINE-ZINC05268938