MMsINC Database Search


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MMsINC code: MMs00615419

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O(CC)c1ccc(cc1OC)\C=N\CC1(CCCC1)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-3-25-20-12-11-18(15-21(20)24-2)16-23-17-22(13-7-8-14-22)19-9-5-4-6-10-19/h4-6,9-12,15-16H,3,7-8,13-14,17H2,1-2H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.408 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -5.07504	SlogP: 5.0248	Reactive groups: 0

Topological Properties
Globularity: 0.124422	Sterimol/B1: 2.8939	Sterimol/B2: 4.42922	Sterimol/B3: 4.68404
Sterimol/B4: 7.38614	Sterimol/L: 16.8767

Surface and Volume Properties
Accessible surface: 637.977	Positive charged surface: 471.834	Negative charged surface: 166.143	Volume: 359.25
Hydrophobic surface: 588.805	Hydrophilic surface: 49.172

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.