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MMsINC code: MMs01826921

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc2c([nH]cc2C(=O)CN2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C22H25N3O2/c1-27-18-7-8-21-19(13-18)20(14-23-21)22(26)16-25-11-9-24(10-12-25)15-17-5-3-2-4-6-17/h2-8,13-14,23H,9-12,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.937 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.74259	SlogP: 3.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0493495	Sterimol/B1: 2.47328	Sterimol/B2: 3.11764	Sterimol/B3: 4.56302
Sterimol/B4: 8.08065	Sterimol/L: 18.2548

Surface and Volume Properties
Accessible surface: 656.704	Positive charged surface: 458.216	Negative charged surface: 191.978	Volume: 366.375
Hydrophobic surface: 570.069	Hydrophilic surface: 86.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01826922
IBS-ZINC02298628