MMsINC Database Search


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MMsINC code: MMs02048572

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1ccccc1

InChI:

InChI=1/C21H17N3O2/c25-21(15-26-18-6-2-1-3-7-18)22-17-11-9-16(10-12-17)19-14-24-13-5-4-8-20(24)23-19/h1-14H,15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.465 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.05771	SlogP: 4.0651	Reactive groups: 0

Topological Properties
Globularity: 0.00682781	Sterimol/B1: 2.67541	Sterimol/B2: 2.67838	Sterimol/B3: 3.73903
Sterimol/B4: 4.9363	Sterimol/L: 22.296

Surface and Volume Properties
Accessible surface: 627.545	Positive charged surface: 351.328	Negative charged surface: 276.217	Volume: 332.625
Hydrophobic surface: 545.202	Hydrophilic surface: 82.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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.