MMsINC Database Search


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MMsINC code: MMs02902400

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

OCCNC(=O)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H19N3O2/c27-14-13-24-23(28)18-11-12-19-20(15-18)26-22(17-9-5-2-6-10-17)21(25-19)16-7-3-1-4-8-16/h1-12,15,27H,13-14H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.386 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.41803	SlogP: 3.6859	Reactive groups: 0

Topological Properties
Globularity: 0.0169141	Sterimol/B1: 2.63015	Sterimol/B2: 3.11946	Sterimol/B3: 3.35359
Sterimol/B4: 8.68579	Sterimol/L: 18.3407

Surface and Volume Properties
Accessible surface: 635.344	Positive charged surface: 388.275	Negative charged surface: 241.812	Volume: 356.5
Hydrophobic surface: 508.124	Hydrophilic surface: 127.22

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.