MMsINC Database Search


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MMsINC code: MMs03269075

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1C(C)(C)C)C1CCCCC1

InChI:

InChI=1/C22H27NO2/c1-22(2,3)19-14-17(16-8-5-4-6-9-16)11-12-20(19)25-21(24)18-10-7-13-23-15-18/h7,10-16H,4-6,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.223 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -6.89491	SlogP: 5.646	Reactive groups: 0

Topological Properties
Globularity: 0.0805044	Sterimol/B1: 2.35024	Sterimol/B2: 3.17814	Sterimol/B3: 4.01065
Sterimol/B4: 7.49141	Sterimol/L: 18.1644

Surface and Volume Properties
Accessible surface: 605.126	Positive charged surface: 426.802	Negative charged surface: 178.324	Volume: 352.5
Hydrophobic surface: 523.019	Hydrophilic surface: 82.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.