MMsINC Database Search


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MMsINC code: MMs00268355

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C22H21N3O3/c26-21(25-12-14-28-15-13-25)17-8-10-18(11-9-17)23-22(27)24-20-7-3-5-16-4-1-2-6-19(16)20/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)=142.676 kcal/mol

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

Topological Properties
Globularity: 0.0525856	Sterimol/B1: 2.96601	Sterimol/B2: 3.34557	Sterimol/B3: 4.39268
Sterimol/B4: 6.39742	Sterimol/L: 19.7316

Surface and Volume Properties
Accessible surface: 642.247	Positive charged surface: 408.141	Negative charged surface: 223.322	Volume: 356
Hydrophobic surface: 540.742	Hydrophilic surface: 101.505

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.