MMsINC Database Search


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MMsINC code: MMs01223274

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)Cc1ccccc1

InChI:

InChI=1/C21H17N3O/c25-21(13-16-7-2-1-3-8-16)22-18-10-6-9-17(14-18)19-15-24-12-5-4-11-20(24)23-19/h1-12,14-15H,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2321 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.04236	SlogP: 4.22877	Reactive groups: 0

Topological Properties
Globularity: 0.0418461	Sterimol/B1: 2.84278	Sterimol/B2: 3.23168	Sterimol/B3: 4.12806
Sterimol/B4: 9.5068	Sterimol/L: 15.9188

Surface and Volume Properties
Accessible surface: 606.602	Positive charged surface: 344.128	Negative charged surface: 262.474	Volume: 323.25
Hydrophobic surface: 541.359	Hydrophilic surface: 65.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.