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MMsINC code: MMs00078294

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O(CC)c1ccc(cc1)CN1CCN(CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H27N3O/c1-2-26-20-9-7-18(8-10-20)16-24-11-13-25(14-12-24)17-19-15-23-22-6-4-3-5-21(19)22/h3-10,15,23H,2,11-14,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1176 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -3.73845	SlogP: 4.4172	Reactive groups: 0

Topological Properties
Globularity: 0.0750387	Sterimol/B1: 2.66106	Sterimol/B2: 3.9356	Sterimol/B3: 4.14829
Sterimol/B4: 8.018	Sterimol/L: 18.6518

Surface and Volume Properties
Accessible surface: 658.005	Positive charged surface: 464.389	Negative charged surface: 189.336	Volume: 366
Hydrophobic surface: 571.145	Hydrophilic surface: 86.86

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

MMs00078295
ASINEX-ZINC00121053