MMsINC Database Search


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MMsINC code: MMs01793482

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(NC1CC1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C22H19N3O/c1-13-6-8-14(9-7-13)20-21-17(16-4-2-3-5-18(16)24-21)12-19(25-20)22(26)23-15-10-11-15/h2-9,12,15,24H,10-11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7394 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.98385	SlogP: 4.58372	Reactive groups: 0

Topological Properties
Globularity: 0.0304071	Sterimol/B1: 1.969	Sterimol/B2: 2.79866	Sterimol/B3: 3.0547
Sterimol/B4: 12.2805	Sterimol/L: 16.2924

Surface and Volume Properties
Accessible surface: 627.351	Positive charged surface: 348.425	Negative charged surface: 261.958	Volume: 340.5
Hydrophobic surface: 515.756	Hydrophilic surface: 111.595

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: 0

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Ions/Tautomers related molecules: no related molecules available.