MMsINC Database Search


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MMsINC code: MMs03232086

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

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

InChI:

InChI=1/C22H21N3O/c1-22(2,3)21(26)20(25-19-14-7-6-13-18(19)23-24-25)17-12-8-10-15-9-4-5-11-16(15)17/h4-14,20H,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.278 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.64047	SlogP: 4.8846	Reactive groups: 0

Topological Properties
Globularity: 0.346472	Sterimol/B1: 2.05121	Sterimol/B2: 4.64082	Sterimol/B3: 5.43042
Sterimol/B4: 9.48357	Sterimol/L: 13.121

Surface and Volume Properties
Accessible surface: 575.947	Positive charged surface: 297.559	Negative charged surface: 267.529	Volume: 342.625
Hydrophobic surface: 475.298	Hydrophilic surface: 100.649

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.