MMsINC Database Search


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MMsINC code: MMs01945251

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H21N3O2/c1-14-6-2-5-9-19(14)24-20(25)12-18(21(24)26)22-11-10-15-13-23-17-8-4-3-7-16(15)17/h2-9,13,18,22-23H,10-12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5183 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -3.94573	SlogP: 2.94049	Reactive groups: 0

Topological Properties
Globularity: 0.0698558	Sterimol/B1: 2.27719	Sterimol/B2: 3.78716	Sterimol/B3: 5.81772
Sterimol/B4: 6.15664	Sterimol/L: 18.5001

Surface and Volume Properties
Accessible surface: 620.944	Positive charged surface: 363.832	Negative charged surface: 252.718	Volume: 341.875
Hydrophobic surface: 498.701	Hydrophilic surface: 122.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.