MMsINC Database Search


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MMsINC code: MMs00805204

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)c2ccccc2)cc1)c1cc(N(C)C)ccc1

InChI:

InChI=1/C22H21N3O2/c1-25(2)20-10-6-9-17(15-20)22(27)24-19-13-11-18(12-14-19)23-21(26)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.517 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.25227	SlogP: 4.2572	Reactive groups: 0

Topological Properties
Globularity: 0.0176161	Sterimol/B1: 3.00899	Sterimol/B2: 3.38349	Sterimol/B3: 3.71717
Sterimol/B4: 5.5303	Sterimol/L: 21.8491

Surface and Volume Properties
Accessible surface: 657.235	Positive charged surface: 410.771	Negative charged surface: 246.463	Volume: 357.125
Hydrophobic surface: 581.91	Hydrophilic surface: 75.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.