MMsINC Database Search


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MMsINC code: MMs00907304

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9729 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.19306	SlogP: 3.2759	Reactive groups: 0

Topological Properties
Globularity: 0.0916084	Sterimol/B1: 2.49862	Sterimol/B2: 3.50684	Sterimol/B3: 4.31737
Sterimol/B4: 10.8984	Sterimol/L: 15.5904

Surface and Volume Properties
Accessible surface: 613.909	Positive charged surface: 431.273	Negative charged surface: 173.351	Volume: 354.75
Hydrophobic surface: 540.874	Hydrophilic surface: 73.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.