MMsINC Database Search


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MMsINC code: MMs03820672

Type: Neutral
Formula: C₂₆H₂₉NO₃

SMILES:

O(CCOC(=O)c1c2CC(CCc2nc2c1cccc2)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C26H29NO3/c1-26(2,3)18-13-14-23-21(17-18)24(20-11-7-8-12-22(20)27-23)25(28)30-16-15-29-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.49 kcal/mol

Physical Properties
Molecular Weight: 403.522 g/mol	logS: -7.34956	SlogP: 5.62154	Reactive groups: 0

Topological Properties
Globularity: 0.149371	Sterimol/B1: 2.48747	Sterimol/B2: 4.16368	Sterimol/B3: 4.21888
Sterimol/B4: 12.1789	Sterimol/L: 15.575

Surface and Volume Properties
Accessible surface: 695.373	Positive charged surface: 429.53	Negative charged surface: 259.812	Volume: 409.125
Hydrophobic surface: 600.618	Hydrophilic surface: 94.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.