MMsINC Database Search


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MMsINC code: MMs03722737

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(C=C(N2C)c2cc(C)c(cc2)C)c1

InChI:

InChI=1/C21H19N3O2/c1-13-4-5-16(8-14(13)2)18-11-24-10-17(22-21(24)23(18)3)15-6-7-19-20(9-15)26-12-25-19/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.028 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.96524	SlogP: 4.30104	Reactive groups: 0

Topological Properties
Globularity: 0.0195096	Sterimol/B1: 2.69435	Sterimol/B2: 3.77874	Sterimol/B3: 4.01979
Sterimol/B4: 4.72209	Sterimol/L: 20.0354

Surface and Volume Properties
Accessible surface: 615.993	Positive charged surface: 398.234	Negative charged surface: 217.759	Volume: 334.875
Hydrophobic surface: 522.286	Hydrophilic surface: 93.707

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.