MMsINC Database Search


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MMsINC code: MMs00917432

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(CCn1c2c(nc1CNc1ccccc1C)cccc2)c1ccccc1

InChI:

InChI=1/C23H23N3O/c1-18-9-5-6-12-20(18)24-17-23-25-21-13-7-8-14-22(21)26(23)15-16-27-19-10-3-2-4-11-19/h2-14,24H,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7928 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -5.09996	SlogP: 5.56862	Reactive groups: 0

Topological Properties
Globularity: 0.183978	Sterimol/B1: 2.25668	Sterimol/B2: 4.25868	Sterimol/B3: 6.11804
Sterimol/B4: 8.71586	Sterimol/L: 15.373

Surface and Volume Properties
Accessible surface: 649.704	Positive charged surface: 379.493	Negative charged surface: 270.21	Volume: 365.375
Hydrophobic surface: 607.47	Hydrophilic surface: 42.234

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.