MMsINC Database Search


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MMsINC code: MMs02703447

Type: Neutral
Formula: C₂₃H₂₇NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)CC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H27NO2/c1-5-22(25)20-16-24(21-9-7-6-8-19(20)21)14-15-26-18-12-10-17(11-13-18)23(2,3)4/h6-13,16H,5,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9046 kcal/mol

Physical Properties
Molecular Weight: 349.474 g/mol	logS: -5.94713	SlogP: 5.8769	Reactive groups: 0

Topological Properties
Globularity: 0.0765446	Sterimol/B1: 2.52112	Sterimol/B2: 3.49427	Sterimol/B3: 5.17546
Sterimol/B4: 9.58607	Sterimol/L: 18.3501

Surface and Volume Properties
Accessible surface: 664.892	Positive charged surface: 418.888	Negative charged surface: 240.44	Volume: 369.625
Hydrophobic surface: 548.698	Hydrophilic surface: 116.194

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.