MMsINC Database Search


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MMsINC code: MMs03261265

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H27NO3/c1-16(2)19-9-5-17(6-10-19)8-12-22(24)23-14-13-18-7-11-20(25-3)21(15-18)26-4/h5-12,15-16H,13-14H2,1-4H3,(H,23,24)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4115 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -5.47132	SlogP: 4.19927	Reactive groups: 0

Topological Properties
Globularity: 0.0334252	Sterimol/B1: 2.73992	Sterimol/B2: 4.18642	Sterimol/B3: 5.17723
Sterimol/B4: 5.29442	Sterimol/L: 22.6156

Surface and Volume Properties
Accessible surface: 698.608	Positive charged surface: 487.871	Negative charged surface: 210.737	Volume: 370.25
Hydrophobic surface: 586.925	Hydrophilic surface: 111.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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.