MMsINC Database Search


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MMsINC code: MMs01832615

Type: Neutral
Formula: C₂₆H₂₉NO₂

SMILES:

O(C)c1ccc(cc1)C(CCN(Cc1ccccc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C26H29NO2/c1-20-9-11-23(12-10-20)26(24-13-15-25(29-3)16-14-24)17-18-27(21(2)28)19-22-7-5-4-6-8-22/h4-16,26H,17-19H2,1-3H3/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.066 kcal/mol

Physical Properties
Molecular Weight: 387.523 g/mol	logS: -5.63028	SlogP: 5.84072	Reactive groups: 0

Topological Properties
Globularity: 0.182463	Sterimol/B1: 2.10071	Sterimol/B2: 5.1414	Sterimol/B3: 5.16544
Sterimol/B4: 10.5735	Sterimol/L: 17.8807

Surface and Volume Properties
Accessible surface: 702.064	Positive charged surface: 452.173	Negative charged surface: 249.891	Volume: 410.625
Hydrophobic surface: 655.87	Hydrophilic surface: 46.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.