MMsINC Database Search


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MMsINC code: MMs01382480

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

o1c2c(nc1N1CCC(CC1)C(OCc1ccc(cc1)C#N)=O)cccc2

InChI:

InChI=1/C21H19N3O3/c22-13-15-5-7-16(8-6-15)14-26-20(25)17-9-11-24(12-10-17)21-23-18-3-1-2-4-19(18)27-21/h1-8,17H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1835 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.3799	SlogP: 3.92568	Reactive groups: 0

Topological Properties
Globularity: 0.0361231	Sterimol/B1: 3.32257	Sterimol/B2: 3.54156	Sterimol/B3: 3.75768
Sterimol/B4: 6.43183	Sterimol/L: 21.3124

Surface and Volume Properties
Accessible surface: 659.775	Positive charged surface: 410.73	Negative charged surface: 249.045	Volume: 345
Hydrophobic surface: 493.908	Hydrophilic surface: 165.867

Pharmacophoric Properties
Hydrogen bond donors: 0	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.