MMsINC Database Search


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MMsINC code: MMs00910107

Type: Neutral
Formula: C₂₆H₂₉NO₃

SMILES:

O(CCNC(=O)c1ccc(OCCCC)cc1)c1ccccc1Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.921 kcal/mol

Physical Properties
Molecular Weight: 403.522 g/mol	logS: -6.27324	SlogP: 5.26507	Reactive groups: 0

Topological Properties
Globularity: 0.128963	Sterimol/B1: 2.70867	Sterimol/B2: 5.19432	Sterimol/B3: 6.05848
Sterimol/B4: 8.2498	Sterimol/L: 19.4275

Surface and Volume Properties
Accessible surface: 753.779	Positive charged surface: 480.284	Negative charged surface: 273.495	Volume: 420.625
Hydrophobic surface: 684.797	Hydrophilic surface: 68.982

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: 0

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Ions/Tautomers related molecules: no related molecules available.