MMsINC Database Search


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MMsINC code: MMs02908400

Type: Neutral
Formula: C₂₆H₂₈N₂O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1cccc(C)c1C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H28N2O2/c1-20-7-6-10-25(21(20)2)27-15-17-28(18-16-27)26(29)19-30-24-13-11-23(12-14-24)22-8-4-3-5-9-22/h3-14H,15-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.123 kcal/mol

Physical Properties
Molecular Weight: 400.522 g/mol	logS: -6.4332	SlogP: 4.69804	Reactive groups: 0

Topological Properties
Globularity: 0.0375216	Sterimol/B1: 3.28512	Sterimol/B2: 3.41982	Sterimol/B3: 5.46206
Sterimol/B4: 6.79348	Sterimol/L: 22.5055

Surface and Volume Properties
Accessible surface: 726.716	Positive charged surface: 435.517	Negative charged surface: 278.941	Volume: 410.5
Hydrophobic surface: 674.64	Hydrophilic surface: 52.076

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.