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MMsINC code: MMs00875563

Type: Ionized
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O(CC[NH+]1CCn2c(nc3cc(NC(=O)c4ccccc4)ccc23)C1)C

InChI:

InChI=1/C20H22N4O2/c1-26-12-11-23-9-10-24-18-8-7-16(13-17(18)22-19(24)14-23)21-20(25)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4766 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -3.63894	SlogP: 1.8663	Reactive groups: 0

Topological Properties
Globularity: 0.0325437	Sterimol/B1: 2.35757	Sterimol/B2: 2.50621	Sterimol/B3: 5.28506
Sterimol/B4: 6.86262	Sterimol/L: 20.2887

Surface and Volume Properties
Accessible surface: 640.747	Positive charged surface: 457.9	Negative charged surface: 182.846	Volume: 349
Hydrophobic surface: 552.3	Hydrophilic surface: 88.447

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:

MMs00875562
CHEMDIV-ZINC02437799