MMsINC Database Search


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MMsINC code: MMs01785226

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

O=C1N2C=C(C)C(=NC2=Nc2c1cccc2)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C21H18N4O3/c1-3-28-20(27)15-9-5-7-11-17(15)22-18-13(2)12-25-19(26)14-8-4-6-10-16(14)23-21(25)24-18/h4-12H,3H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1611 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -5.37992	SlogP: 3.7346	Reactive groups: 0

Topological Properties
Globularity: 0.0536875	Sterimol/B1: 2.24823	Sterimol/B2: 5.01047	Sterimol/B3: 5.24123
Sterimol/B4: 6.17297	Sterimol/L: 18.8814

Surface and Volume Properties
Accessible surface: 637.169	Positive charged surface: 385.254	Negative charged surface: 251.915	Volume: 347.25
Hydrophobic surface: 518.977	Hydrophilic surface: 118.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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.