MMsINC Database Search


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MMsINC code: MMs02567630

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)C(C(=O)Nc1ccc(cc1C)C)C

InChI:

InChI=1/C22H27NO3/c1-14-7-12-19(15(2)13-14)23-20(24)16(3)26-21(25)17-8-10-18(11-9-17)22(4,5)6/h7-13,16H,1-6H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.705 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -6.74422	SlogP: 4.78494	Reactive groups: 0

Topological Properties
Globularity: 0.0294744	Sterimol/B1: 2.27829	Sterimol/B2: 3.32983	Sterimol/B3: 3.46643
Sterimol/B4: 7.72834	Sterimol/L: 19.9582

Surface and Volume Properties
Accessible surface: 672.193	Positive charged surface: 409.715	Negative charged surface: 262.478	Volume: 365.25
Hydrophobic surface: 537.909	Hydrophilic surface: 134.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.