MMsINC Database Search


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MMsINC code: MMs00875662

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(CCn1c2c(nc1CNc1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H21N3O/c1-3-9-18(10-4-1)23-17-22-24-20-13-7-8-14-21(20)25(22)15-16-26-19-11-5-2-6-12-19/h1-14,23H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2214 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.93949	SlogP: 5.2602	Reactive groups: 0

Topological Properties
Globularity: 0.142352	Sterimol/B1: 2.36958	Sterimol/B2: 3.88832	Sterimol/B3: 4.00367
Sterimol/B4: 10.6332	Sterimol/L: 15.2482

Surface and Volume Properties
Accessible surface: 638.41	Positive charged surface: 367.79	Negative charged surface: 270.62	Volume: 348.75
Hydrophobic surface: 592.753	Hydrophilic surface: 45.657

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.