MMsINC Database Search


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MMsINC code: MMs00563523

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O(C)c1ccc(cc1)-c1n(cc2N(C)C(=O)N(C)C(=O)c12)-c1ncccc1

InChI:

InChI=1/C20H18N4O3/c1-22-15-12-24(16-6-4-5-11-21-16)18(13-7-9-14(27-3)10-8-13)17(15)19(25)23(2)20(22)26/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5872 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -3.38569	SlogP: 3.1897	Reactive groups: 0

Topological Properties
Globularity: 0.036312	Sterimol/B1: 2.75435	Sterimol/B2: 3.39818	Sterimol/B3: 6.42022
Sterimol/B4: 6.65068	Sterimol/L: 14.9471

Surface and Volume Properties
Accessible surface: 584.181	Positive charged surface: 420.399	Negative charged surface: 163.782	Volume: 335
Hydrophobic surface: 489.609	Hydrophilic surface: 94.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.