MMsINC Database Search


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MMsINC code: MMs01381431

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O=C(c1ccc(cc1)C(=O)NC(CCCC(C)C)C)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-16(2)8-7-9-17(3)23-22(25)20-14-12-19(13-15-20)21(24)18-10-5-4-6-11-18/h4-6,10-17H,7-9H2,1-3H3,(H,23,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4068 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -6.52089	SlogP: 4.8622	Reactive groups: 0

Topological Properties
Globularity: 0.0717298	Sterimol/B1: 2.53642	Sterimol/B2: 3.56838	Sterimol/B3: 4.98689
Sterimol/B4: 8.79171	Sterimol/L: 18.79

Surface and Volume Properties
Accessible surface: 654.625	Positive charged surface: 405.569	Negative charged surface: 249.057	Volume: 359
Hydrophobic surface: 527.64	Hydrophilic surface: 126.985

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.