MMsINC Database Search


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MMsINC code: MMs01764311

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(CCn1cc(c2c1cccc2)\C=N\NC(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O3/c1-15-7-9-17(10-8-15)26-12-11-23-14-16(13-21-22-20(24)25-2)18-5-3-4-6-19(18)23/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9492 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.34962	SlogP: 3.98502	Reactive groups: 0

Topological Properties
Globularity: 0.0783515	Sterimol/B1: 2.136	Sterimol/B2: 3.17425	Sterimol/B3: 6.32132
Sterimol/B4: 6.87358	Sterimol/L: 20.3327

Surface and Volume Properties
Accessible surface: 664.682	Positive charged surface: 428.295	Negative charged surface: 230.353	Volume: 348.375
Hydrophobic surface: 543.968	Hydrophilic surface: 120.714

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.