MMsINC Database Search


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MMsINC code: MMs02757816

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cc(ccc1)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C22H21N3O3/c1-15-10-11-23-20(12-15)25-22(27)17-4-3-5-18(14-17)24-21(26)13-16-6-8-19(28-2)9-7-16/h3-12,14H,13H2,1-2H3,(H,24,26)(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.241 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.96375	SlogP: 3.83209	Reactive groups: 0

Topological Properties
Globularity: 0.0292731	Sterimol/B1: 3.78757	Sterimol/B2: 3.8187	Sterimol/B3: 4.59508
Sterimol/B4: 8.28992	Sterimol/L: 18.634

Surface and Volume Properties
Accessible surface: 680.16	Positive charged surface: 453.912	Negative charged surface: 226.248	Volume: 365
Hydrophobic surface: 579.451	Hydrophilic surface: 100.709

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.