MMsINC Database Search


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MMsINC code: MMs00371288

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

Oc1cc(NC(=O)/C(/NC(=O)c2ccc(cc2)C)=C/c2cccnc2)ccc1

InChI:

InChI=1/C22H19N3O3/c1-15-7-9-17(10-8-15)21(27)25-20(12-16-4-3-11-23-14-16)22(28)24-18-5-2-6-19(26)13-18/h2-14,26H,1H3,(H,24,28)(H,25,27)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.809 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.72054	SlogP: 3.50522	Reactive groups: 0

Topological Properties
Globularity: 0.0462239	Sterimol/B1: 3.37763	Sterimol/B2: 3.65614	Sterimol/B3: 5.75296
Sterimol/B4: 6.21046	Sterimol/L: 16.8589

Surface and Volume Properties
Accessible surface: 645.327	Positive charged surface: 400.677	Negative charged surface: 244.649	Volume: 355.125
Hydrophobic surface: 526.853	Hydrophilic surface: 118.474

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.