MMsINC Database Search


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MMsINC code: MMs01433094

Type: Neutral
Formula: C₂₆H₂₉NO₃

SMILES:

O(C)c1ccccc1CNC(=O)c1ccc(cc1)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C26H29NO3/c1-26(2,3)22-13-15-23(16-14-22)30-18-19-9-11-20(12-10-19)25(28)27-17-21-7-5-6-8-24(21)29-4/h5-16H,17-18H2,1-4H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.085 kcal/mol

Physical Properties
Molecular Weight: 403.522 g/mol	logS: -7.18715	SlogP: 6.0345	Reactive groups: 0

Topological Properties
Globularity: 0.0428598	Sterimol/B1: 2.85046	Sterimol/B2: 3.81046	Sterimol/B3: 4.55138
Sterimol/B4: 6.82013	Sterimol/L: 21.6741

Surface and Volume Properties
Accessible surface: 759.95	Positive charged surface: 487.682	Negative charged surface: 272.268	Volume: 415.625
Hydrophobic surface: 650.238	Hydrophilic surface: 109.712

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.