MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01938875

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1c2cc([nH]c2ccc1)C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0351 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.24238	SlogP: 3.8373	Reactive groups: 0

Topological Properties
Globularity: 0.0613557	Sterimol/B1: 2.91215	Sterimol/B2: 3.24486	Sterimol/B3: 5.09351
Sterimol/B4: 6.27192	Sterimol/L: 19.5541

Surface and Volume Properties
Accessible surface: 663.907	Positive charged surface: 447.307	Negative charged surface: 210.513	Volume: 365.625
Hydrophobic surface: 588.647	Hydrophilic surface: 75.26

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01938876
IBS-ZINC05322935