MMsINC Database Search


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MMsINC code: MMs00886268

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NCCc1nc2c(n1CC(C)=C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C21H23N3O/c1-15(2)14-24-19-10-5-4-9-18(19)23-20(24)11-12-22-21(25)17-8-6-7-16(3)13-17/h4-10,13H,1,11-12,14H2,2-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8334 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.49301	SlogP: 4.15969	Reactive groups: 0

Topological Properties
Globularity: 0.0474095	Sterimol/B1: 2.45155	Sterimol/B2: 4.0552	Sterimol/B3: 4.63639
Sterimol/B4: 6.40856	Sterimol/L: 18.5902

Surface and Volume Properties
Accessible surface: 632.076	Positive charged surface: 378.355	Negative charged surface: 253.721	Volume: 347.5
Hydrophobic surface: 521.153	Hydrophilic surface: 110.923

Pharmacophoric Properties
Hydrogen bond donors: 1	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.