MMsINC Database Search


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MMsINC code: MMs02267599

Type: Neutral
Formula: C₂₃H₃₃NO

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C23H33NO/c1-22(2,3)18-14-17(21(25)20(15-18)23(4,5)6)13-16-9-11-19(12-10-16)24(7)8/h9-12,14-15,25H,13H2,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.765 kcal/mol

Physical Properties
Molecular Weight: 339.523 g/mol	logS: -6.47898	SlogP: 5.64397	Reactive groups: 0

Topological Properties
Globularity: 0.141085	Sterimol/B1: 2.40325	Sterimol/B2: 4.10968	Sterimol/B3: 4.14532
Sterimol/B4: 9.51051	Sterimol/L: 15.0185

Surface and Volume Properties
Accessible surface: 638.803	Positive charged surface: 470.359	Negative charged surface: 168.444	Volume: 378
Hydrophobic surface: 520.17	Hydrophilic surface: 118.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.