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MMsINC code: MMs00258884

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C1N(CCCNC2CCCCC2)C(=Nc2c1cc1c(c2)cccc1)C

InChI:

InChI=1/C22H27N3O/c1-16-24-21-15-18-9-6-5-8-17(18)14-20(21)22(26)25(16)13-7-12-23-19-10-3-2-4-11-19/h5-6,8-9,14-15,19,23H,2-4,7,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2883 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -5.41055	SlogP: 4.6579	Reactive groups: 0

Topological Properties
Globularity: 0.0348615	Sterimol/B1: 2.35218	Sterimol/B2: 3.08059	Sterimol/B3: 4.13492
Sterimol/B4: 7.91496	Sterimol/L: 20.6833

Surface and Volume Properties
Accessible surface: 645.813	Positive charged surface: 436.487	Negative charged surface: 198.255	Volume: 359.375
Hydrophobic surface: 582.814	Hydrophilic surface: 62.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00258885
ASINEX-ZINC01831120