MMsINC Database Search


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MMsINC code: MMs02518430

Type: Neutral
Formula: C₂₆H₂₉NO

SMILES:

O(N1C(CCC1(C)c1ccccc1)(C)c1ccccc1)C(C)c1ccccc1

InChI:

InChI=1/C26H29NO/c1-21(22-13-7-4-8-14-22)28-27-25(2,23-15-9-5-10-16-23)19-20-26(27,3)24-17-11-6-12-18-24/h4-18,21H,19-20H2,1-3H3/t21-,25+,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.717 kcal/mol

Physical Properties
Molecular Weight: 371.524 g/mol	logS: -6.34376	SlogP: 7.3243	Reactive groups: 1

Topological Properties
Globularity: 0.230239	Sterimol/B1: 2.19751	Sterimol/B2: 3.96783	Sterimol/B3: 4.64955
Sterimol/B4: 7.6418	Sterimol/L: 15.2798

Surface and Volume Properties
Accessible surface: 596.941	Positive charged surface: 378.195	Negative charged surface: 218.746	Volume: 399
Hydrophobic surface: 552.116	Hydrophilic surface: 44.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.