MMsINC Database Search


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MMsINC code: MMs00984176

Type: Neutral
Formula: C₂₃H₁₈N₄O₃

SMILES:

O(C)c1ccc(cc1)CN1C(=O)c2cccnc2N(Cc2ccc(cc2)C#N)C1=O

InChI:

InChI=1/C23H18N4O3/c1-30-19-10-8-18(9-11-19)15-27-22(28)20-3-2-12-25-21(20)26(23(27)29)14-17-6-4-16(13-24)5-7-17/h2-12H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0065 kcal/mol

Physical Properties
Molecular Weight: 398.422 g/mol	logS: -4.71615	SlogP: 4.27728	Reactive groups: 0

Topological Properties
Globularity: 0.0785484	Sterimol/B1: 2.98034	Sterimol/B2: 4.80273	Sterimol/B3: 5.06441
Sterimol/B4: 7.04082	Sterimol/L: 19.4377

Surface and Volume Properties
Accessible surface: 656.748	Positive charged surface: 418.845	Negative charged surface: 237.903	Volume: 373.5
Hydrophobic surface: 502.803	Hydrophilic surface: 153.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.