MMsINC Database Search


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MMsINC code: MMs01627041

Type: Neutral
Formula: C₂₆H₂₇NO₂

SMILES:

O(CC(=O)N1CCC(CC1)Cc1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H27NO2/c28-26(27-17-15-22(16-18-27)19-21-7-3-1-4-8-21)20-29-25-13-11-24(12-14-25)23-9-5-2-6-10-23/h1-14,22H,15-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.651 kcal/mol

Physical Properties
Molecular Weight: 385.507 g/mol	logS: -6.69975	SlogP: 5.21367	Reactive groups: 0

Topological Properties
Globularity: 0.0197321	Sterimol/B1: 2.46848	Sterimol/B2: 3.03174	Sterimol/B3: 3.79016
Sterimol/B4: 8.92729	Sterimol/L: 20.9806

Surface and Volume Properties
Accessible surface: 710.261	Positive charged surface: 414.741	Negative charged surface: 283.365	Volume: 398.875
Hydrophobic surface: 667.082	Hydrophilic surface: 43.179

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: no related molecules available.