MMsINC Database Search


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MMsINC code: MMs00577711

Type: Neutral
Formula: C₂₆H₂₉NO₃

SMILES:

O(Cc1ccccc1C(=O)NCCOc1ccccc1)c1cc(ccc1C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.572 kcal/mol

Physical Properties
Molecular Weight: 403.522 g/mol	logS: -6.85884	SlogP: 5.77262	Reactive groups: 0

Topological Properties
Globularity: 0.0327264	Sterimol/B1: 2.0897	Sterimol/B2: 3.5934	Sterimol/B3: 3.81235
Sterimol/B4: 10.5071	Sterimol/L: 20.8971

Surface and Volume Properties
Accessible surface: 755.049	Positive charged surface: 468.378	Negative charged surface: 286.671	Volume: 420
Hydrophobic surface: 682.609	Hydrophilic surface: 72.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.