MMsINC Database Search


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MMsINC code: MMs00910032

Type: Neutral
Formula: C₂₂H₃₁NO

SMILES:

Oc1c(cc(cc1C(C)(C)C)CNc1cc(ccc1)C)C(C)(C)C

InChI:

InChI=1/C22H31NO/c1-15-9-8-10-17(11-15)23-14-16-12-18(21(2,3)4)20(24)19(13-16)22(5,6)7/h8-13,23-24H,14H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.995 kcal/mol

Physical Properties
Molecular Weight: 325.496 g/mol	logS: -6.47347	SlogP: 6.17412	Reactive groups: 0

Topological Properties
Globularity: 0.115942	Sterimol/B1: 2.31773	Sterimol/B2: 6.04983	Sterimol/B3: 6.09667
Sterimol/B4: 6.09961	Sterimol/L: 15.3316

Surface and Volume Properties
Accessible surface: 633.505	Positive charged surface: 418.931	Negative charged surface: 214.575	Volume: 358.75
Hydrophobic surface: 503.795	Hydrophilic surface: 129.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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.