MMsINC Database Search


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MMsINC code: MMs00261222

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H24N2O/c1-3-25(4-2)22-16-14-21(15-17-22)24-23(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-17H,3-4H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.045 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -6.36308	SlogP: 5.4521	Reactive groups: 0

Topological Properties
Globularity: 0.011735	Sterimol/B1: 2.36211	Sterimol/B2: 2.49995	Sterimol/B3: 3.32382
Sterimol/B4: 6.61778	Sterimol/L: 20.6563

Surface and Volume Properties
Accessible surface: 645.858	Positive charged surface: 379.108	Negative charged surface: 255.671	Volume: 360.25
Hydrophobic surface: 544.906	Hydrophilic surface: 100.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.