MMsINC Database Search


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MMsINC code: MMs00680453

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)Nc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.025 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.46155	SlogP: 3.9562	Reactive groups: 0

Topological Properties
Globularity: 0.0387122	Sterimol/B1: 2.97649	Sterimol/B2: 3.25588	Sterimol/B3: 4.07998
Sterimol/B4: 8.64534	Sterimol/L: 16.6742

Surface and Volume Properties
Accessible surface: 633.216	Positive charged surface: 398.153	Negative charged surface: 224.642	Volume: 355.625
Hydrophobic surface: 552.56	Hydrophilic surface: 80.656

Pharmacophoric Properties
Hydrogen bond donors: 2	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.