MMsINC Database Search


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MMsINC code: MMs00842357

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCCC1

InChI:

InChI=1/C22H22N2O2/c1-2-26-17-11-9-16(10-12-17)21-15-19(22(25)24-13-5-6-14-24)18-7-3-4-8-20(18)23-21/h3-4,7-12,15H,2,5-6,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2012 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.33871	SlogP: 4.5365	Reactive groups: 0

Topological Properties
Globularity: 0.0327137	Sterimol/B1: 3.16383	Sterimol/B2: 3.66153	Sterimol/B3: 5.85885
Sterimol/B4: 7.42773	Sterimol/L: 16.6505

Surface and Volume Properties
Accessible surface: 633.214	Positive charged surface: 403.962	Negative charged surface: 216.774	Volume: 347.5
Hydrophobic surface: 554.655	Hydrophilic surface: 78.559

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.