MMsINC Database Search


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MMsINC code: MMs02900073

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

Oc1ccc2c(cccc2)c1\C=N\NC(=O)CNC(=O)c1ccccc1C

InChI:

InChI=1/C21H19N3O3/c1-14-6-2-4-8-16(14)21(27)22-13-20(26)24-23-12-18-17-9-5-3-7-15(17)10-11-19(18)25/h2-12,25H,13H2,1H3,(H,22,27)(H,24,26)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.343 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.70057	SlogP: 2.73392	Reactive groups: 0

Topological Properties
Globularity: 0.00296695	Sterimol/B1: 2.13784	Sterimol/B2: 2.612	Sterimol/B3: 2.70021
Sterimol/B4: 7.10261	Sterimol/L: 20.8251

Surface and Volume Properties
Accessible surface: 639.475	Positive charged surface: 377.654	Negative charged surface: 251.686	Volume: 345
Hydrophobic surface: 494.958	Hydrophilic surface: 144.517

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.