MMsINC Database Search


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MMsINC code: MMs01442903

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1cc2nccnc2cc1

InChI:

InChI=1/C22H17N3O/c26-22(18-11-12-19-20(15-18)24-14-13-23-19)25-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,21H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.369 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -4.36601	SlogP: 4.2447	Reactive groups: 0

Topological Properties
Globularity: 0.111754	Sterimol/B1: 2.29642	Sterimol/B2: 3.90966	Sterimol/B3: 4.33735
Sterimol/B4: 9.14179	Sterimol/L: 16.0832

Surface and Volume Properties
Accessible surface: 602.872	Positive charged surface: 346.834	Negative charged surface: 256.038	Volume: 334.375
Hydrophobic surface: 528.225	Hydrophilic surface: 74.647

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.