MMsINC Database Search


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MMsINC code: MMs01803509

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(CCn1cc(c2c1cccc2)\C=N\NC(OC)=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9463 kcal/mol

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

Topological Properties
Globularity: 0.0585383	Sterimol/B1: 3.97069	Sterimol/B2: 4.13401	Sterimol/B3: 4.587
Sterimol/B4: 6.19282	Sterimol/L: 20.6981

Surface and Volume Properties
Accessible surface: 662.698	Positive charged surface: 428.178	Negative charged surface: 229.155	Volume: 345.125
Hydrophobic surface: 543.251	Hydrophilic surface: 119.447

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.