MMsINC Database Search


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MMsINC code: MMs03028988

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc(N)ccc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C21H20N4O2/c1-13-7-9-14(10-8-13)19-18-17(23(2)21(27)24(3)20(18)26)12-25(19)16-6-4-5-15(22)11-16/h4-12H,22H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3538 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.47699	SlogP: 3.67672	Reactive groups: 0

Topological Properties
Globularity: 0.0696008	Sterimol/B1: 2.43137	Sterimol/B2: 2.70515	Sterimol/B3: 3.8868
Sterimol/B4: 10.7854	Sterimol/L: 13.7976

Surface and Volume Properties
Accessible surface: 600.732	Positive charged surface: 417.671	Negative charged surface: 183.061	Volume: 348.625
Hydrophobic surface: 463.413	Hydrophilic surface: 137.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.