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MMsINC code: MMs00284639

Type: Ionized
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)C[NH2+]C(C)(C)C

InChI:

InChI=1/C20H25N3O2/c1-20(2,3)21-14-19(24)23-22-13-16-9-11-18(12-10-16)25-15-17-7-5-4-6-8-17/h4-13,21H,14-15H2,1-3H3,(H,23,24)/p+1/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8173 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.31271	SlogP: 2.344	Reactive groups: 0

Topological Properties
Globularity: 0.0235225	Sterimol/B1: 2.36834	Sterimol/B2: 4.19931	Sterimol/B3: 4.35197
Sterimol/B4: 4.935	Sterimol/L: 23.3273

Surface and Volume Properties
Accessible surface: 687.851	Positive charged surface: 444.608	Negative charged surface: 243.242	Volume: 359.125
Hydrophobic surface: 531.839	Hydrophilic surface: 156.012

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:

MMs00284638
ASINEX-ZINC03058176