MMsINC Database Search


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MMsINC code: MMs00630499

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

o1cccc1C(CCN(Cc1ccccc1)C(=O)CC)c1ccccc1

InChI:

InChI=1/C23H25NO2/c1-2-23(25)24(18-19-10-5-3-6-11-19)16-15-21(22-14-9-17-26-22)20-12-7-4-8-13-20/h3-14,17,21H,2,15-16,18H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3941 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -5.05932	SlogP: 5.5068	Reactive groups: 0

Topological Properties
Globularity: 0.21526	Sterimol/B1: 2.01593	Sterimol/B2: 3.81712	Sterimol/B3: 6.70438
Sterimol/B4: 9.46352	Sterimol/L: 16.1033

Surface and Volume Properties
Accessible surface: 644.727	Positive charged surface: 377.035	Negative charged surface: 267.692	Volume: 367.125
Hydrophobic surface: 594.596	Hydrophilic surface: 50.131

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.