MMsINC Database Search


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MMsINC code: MMs01111380

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(CCOc1ccccc1)c1ccccc1\C=N\NC(=O)Nc1ccccc1

InChI:

InChI=1/C22H21N3O3/c26-22(24-19-10-3-1-4-11-19)25-23-17-18-9-7-8-14-21(18)28-16-15-27-20-12-5-2-6-13-20/h1-14,17H,15-16H2,(H2,24,25,26)/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.104 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.33043	SlogP: 4.3	Reactive groups: 0

Topological Properties
Globularity: 0.0239952	Sterimol/B1: 3.18139	Sterimol/B2: 3.7992	Sterimol/B3: 4.19822
Sterimol/B4: 8.87538	Sterimol/L: 19.6404

Surface and Volume Properties
Accessible surface: 705.87	Positive charged surface: 426.508	Negative charged surface: 279.363	Volume: 366.375
Hydrophobic surface: 603.49	Hydrophilic surface: 102.38

Pharmacophoric Properties
Hydrogen bond donors: 2	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.