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MMsINC code: MMs01695133

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

OC(C)c1c(C)c([nH]c1C)C(=O)NC(C)c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C20H24N4O2/c1-12-18(15(4)25)14(3)22-19(12)20(26)23-13(2)16-5-7-17(8-6-16)24-10-9-21-11-24/h5-11,13,15,22,25H,1-4H3,(H,23,26)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6898 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -3.11644	SlogP: 3.55254	Reactive groups: 0

Topological Properties
Globularity: 0.0443272	Sterimol/B1: 2.38228	Sterimol/B2: 2.69535	Sterimol/B3: 4.83828
Sterimol/B4: 7.00493	Sterimol/L: 18.9699

Surface and Volume Properties
Accessible surface: 633.235	Positive charged surface: 404.869	Negative charged surface: 228.366	Volume: 352.75
Hydrophobic surface: 459.076	Hydrophilic surface: 174.159

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.