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MMsINC code: MMs01636158

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O(CC(=O)N1CCN(CC1)Cc1ccccc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C25H26N2O2/c28-25(27-17-15-26(16-18-27)19-21-9-3-1-4-10-21)20-29-24-14-8-7-13-23(24)22-11-5-2-6-12-22/h1-14H,15-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.865 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.74285	SlogP: 4.3432	Reactive groups: 0

Topological Properties
Globularity: 0.0370794	Sterimol/B1: 2.87279	Sterimol/B2: 3.82767	Sterimol/B3: 4.45378
Sterimol/B4: 6.74005	Sterimol/L: 18.8493

Surface and Volume Properties
Accessible surface: 696.573	Positive charged surface: 449.186	Negative charged surface: 242.775	Volume: 393.375
Hydrophobic surface: 660.378	Hydrophilic surface: 36.195

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01636159
ENAMINE-ZINC05703670