MMsINC Database Search


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MMsINC code: MMs02620954

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1nc(ccc1)C)Cc1ccccc1

InChI:

InChI=1/C23H19N3O3/c1-15-8-7-13-19(24-15)25-22(28)20-21(27)17-11-5-6-12-18(17)26(23(20)29)14-16-9-3-2-4-10-16/h2-13,29H,14H2,1H3,(H,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.956 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.14233	SlogP: 4.26762	Reactive groups: 1

Topological Properties
Globularity: 0.0638223	Sterimol/B1: 2.30826	Sterimol/B2: 4.35388	Sterimol/B3: 4.86841
Sterimol/B4: 7.60644	Sterimol/L: 16.3294

Surface and Volume Properties
Accessible surface: 632.827	Positive charged surface: 362.685	Negative charged surface: 270.143	Volume: 363.125
Hydrophobic surface: 513.562	Hydrophilic surface: 119.265

Pharmacophoric Properties
Hydrogen bond donors: 3	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.