MMsINC Database Search


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MMsINC code: MMs02920559

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1ccncc1)c1cc(nc2c1cccc2)-c1cc(ccc1C)C

InChI:

InChI=1/C23H19N3O/c1-15-7-8-16(2)19(13-15)22-14-20(18-5-3-4-6-21(18)26-22)23(27)25-17-9-11-24-12-10-17/h3-14H,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.026 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.02829	SlogP: 5.16594	Reactive groups: 0

Topological Properties
Globularity: 0.0732322	Sterimol/B1: 2.3966	Sterimol/B2: 2.444	Sterimol/B3: 5.62765
Sterimol/B4: 10.9932	Sterimol/L: 15.6108

Surface and Volume Properties
Accessible surface: 621.914	Positive charged surface: 381.108	Negative charged surface: 232.082	Volume: 348.25
Hydrophobic surface: 564.692	Hydrophilic surface: 57.222

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.