MMsINC Database Search


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MMsINC code: MMs00563529

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ncccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C20H18N4O2/c1-13-7-6-8-14(11-13)18-17-15(22(2)20(26)23(3)19(17)25)12-24(18)16-9-4-5-10-21-16/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7042 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.80923	SlogP: 3.48952	Reactive groups: 0

Topological Properties
Globularity: 0.0524559	Sterimol/B1: 2.439	Sterimol/B2: 3.5823	Sterimol/B3: 4.60065
Sterimol/B4: 8.34454	Sterimol/L: 13.7827

Surface and Volume Properties
Accessible surface: 566.399	Positive charged surface: 377.102	Negative charged surface: 189.297	Volume: 330.125
Hydrophobic surface: 480.966	Hydrophilic surface: 85.433

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.