MMsINC Database Search


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MMsINC code: MMs00498271

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1nc2CC(CC(=O)c2cn1)c1ccc(cc1)C

InChI:

InChI=1/C19H21N3O2/c1-13-2-4-14(5-3-13)15-10-17-16(18(23)11-15)12-20-19(21-17)22-6-8-24-9-7-22/h2-5,12,15H,6-11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.862 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.80984	SlogP: 2.53429	Reactive groups: 0

Topological Properties
Globularity: 0.0474139	Sterimol/B1: 3.09133	Sterimol/B2: 3.41136	Sterimol/B3: 3.78619
Sterimol/B4: 7.34207	Sterimol/L: 18.09

Surface and Volume Properties
Accessible surface: 579.968	Positive charged surface: 428.508	Negative charged surface: 151.459	Volume: 313.875
Hydrophobic surface: 497.067	Hydrophilic surface: 82.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.