MMsINC Database Search


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MMsINC code: MMs00866030

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

O1c2n(nc(c2C(C(C#N)=C1N)c1cc(OC)c(OCC)cc1)C)-c1ccccc1

InChI:

InChI=1/C23H22N4O3/c1-4-29-18-11-10-15(12-19(18)28-3)21-17(13-24)22(25)30-23-20(21)14(2)26-27(23)16-8-6-5-7-9-16/h5-12,21H,4,25H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.307 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -5.49398	SlogP: 3.8062	Reactive groups: 0

Topological Properties
Globularity: 0.196052	Sterimol/B1: 2.56462	Sterimol/B2: 4.14164	Sterimol/B3: 6.56698
Sterimol/B4: 8.20913	Sterimol/L: 17.1331

Surface and Volume Properties
Accessible surface: 678.056	Positive charged surface: 430.9	Negative charged surface: 247.156	Volume: 385.25
Hydrophobic surface: 512.844	Hydrophilic surface: 165.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.