MMsINC Database Search


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MMsINC code: MMs00917988

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

Oc1ccccc1-c1nc2n(C=CN=C2)c1Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H20N4O/c1-14(2)15-7-9-16(10-8-15)23-21-20(17-5-3-4-6-18(17)26)24-19-13-22-11-12-25(19)21/h3-14,23,26H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.817 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.47314	SlogP: 4.9834	Reactive groups: 0

Topological Properties
Globularity: 0.156751	Sterimol/B1: 2.53926	Sterimol/B2: 4.83591	Sterimol/B3: 5.85716
Sterimol/B4: 8.62688	Sterimol/L: 13.966

Surface and Volume Properties
Accessible surface: 600.668	Positive charged surface: 401.786	Negative charged surface: 198.882	Volume: 339.625
Hydrophobic surface: 457.304	Hydrophilic surface: 143.364

Pharmacophoric Properties
Hydrogen bond donors: 2	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.