MMsINC Database Search


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MMsINC code: MMs03909901

Type: Neutral
Formula: C₂₆H₂₉NO

SMILES:

O(CCN(C)C)c1cc(ccc1)\C(=C(\CC)/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C26H29NO/c1-4-25(21-12-7-5-8-13-21)26(22-14-9-6-10-15-22)23-16-11-17-24(20-23)28-19-18-27(2)3/h5-17,20H,4,18-19H2,1-3H3/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.814 kcal/mol

Physical Properties
Molecular Weight: 371.524 g/mol	logS: -6.83044	SlogP: 5.81339	Reactive groups: 0

Topological Properties
Globularity: 0.134186	Sterimol/B1: 2.49404	Sterimol/B2: 3.09951	Sterimol/B3: 6.47527
Sterimol/B4: 9.04082	Sterimol/L: 17.6921

Surface and Volume Properties
Accessible surface: 683.557	Positive charged surface: 489.795	Negative charged surface: 193.762	Volume: 403.5
Hydrophobic surface: 655.882	Hydrophilic surface: 27.675

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

MMs03909902
PUBCHEM-ZINC07009745