MMsINC Database Search


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MMsINC code: MMs03232495

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(C(n1nnc2c1cccc2)c1c2c(ccc1)cccc2)CC(C)C

InChI:

InChI=1/C22H21N3O/c1-15(2)14-21(26)22(25-20-13-6-5-12-19(20)23-24-25)18-11-7-9-16-8-3-4-10-17(16)18/h3-13,15,22H,14H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2819 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -6.26737	SlogP: 4.8846	Reactive groups: 1

Topological Properties
Globularity: 0.312426	Sterimol/B1: 2.37954	Sterimol/B2: 4.95658	Sterimol/B3: 5.10515
Sterimol/B4: 11.2503	Sterimol/L: 13.5502

Surface and Volume Properties
Accessible surface: 605.515	Positive charged surface: 326.019	Negative charged surface: 269.422	Volume: 344.375
Hydrophobic surface: 507.98	Hydrophilic surface: 97.535

Pharmacophoric Properties
Hydrogen bond donors: 0	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.