MMsINC Database Search


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MMsINC code: MMs03522378

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)N1CCCCC1)C

InChI:

InChI=1/C22H23N3O/c1-14-16-8-9-23-22(25-10-4-3-5-11-25)19(16)13-18-17-12-15(26-2)6-7-20(17)24-21(14)18/h6-9,12-13,24H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.151 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -5.34487	SlogP: 5.17662	Reactive groups: 0

Topological Properties
Globularity: 0.0492736	Sterimol/B1: 2.02263	Sterimol/B2: 3.61734	Sterimol/B3: 3.63107
Sterimol/B4: 10.3369	Sterimol/L: 14.9516

Surface and Volume Properties
Accessible surface: 602.611	Positive charged surface: 435.167	Negative charged surface: 147.185	Volume: 346.375
Hydrophobic surface: 563.524	Hydrophilic surface: 39.087

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: 0

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Ions/Tautomers related molecules: no related molecules available.