MMsINC Database Search


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MMsINC code: MMs01173866

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

o1cccc1CN(C(=O)c1ccc(OCCCC)cc1)Cc1n(ccc1)C

InChI:

InChI=1/C22H26N2O3/c1-3-4-14-26-20-11-9-18(10-12-20)22(25)24(17-21-8-6-15-27-21)16-19-7-5-13-23(19)2/h5-13,15H,3-4,14,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3389 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.29712	SlogP: 5.5316	Reactive groups: 0

Topological Properties
Globularity: 0.0552905	Sterimol/B1: 3.72134	Sterimol/B2: 4.43846	Sterimol/B3: 5.71905
Sterimol/B4: 7.39752	Sterimol/L: 17.6317

Surface and Volume Properties
Accessible surface: 661.258	Positive charged surface: 420.938	Negative charged surface: 240.32	Volume: 374.375
Hydrophobic surface: 572.74	Hydrophilic surface: 88.518

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.