MMsINC Database Search


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MMsINC code: MMs01852877

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)C(C)C)-c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C21H27N3O2/c1-13(2)24-12-16-17(19(25)23(7)20(26)22(16)6)18(24)14-8-10-15(11-9-14)21(3,4)5/h8-13H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4171 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -5.13233	SlogP: 4.7708	Reactive groups: 0

Topological Properties
Globularity: 0.0721774	Sterimol/B1: 2.40622	Sterimol/B2: 2.45053	Sterimol/B3: 4.84468
Sterimol/B4: 9.85065	Sterimol/L: 15.8622

Surface and Volume Properties
Accessible surface: 615.907	Positive charged surface: 439.359	Negative charged surface: 176.548	Volume: 360.875
Hydrophobic surface: 456.85	Hydrophilic surface: 159.057

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.