MMsINC Database Search


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MMsINC code: MMs00652305

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C23H23NO/c1-18-9-8-14-21(17-18)23(25)24-16-15-22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,22H,15-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9751 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -5.67853	SlogP: 4.94702	Reactive groups: 0

Topological Properties
Globularity: 0.0793599	Sterimol/B1: 3.57749	Sterimol/B2: 4.85449	Sterimol/B3: 5.48549
Sterimol/B4: 5.52869	Sterimol/L: 17.5577

Surface and Volume Properties
Accessible surface: 633.855	Positive charged surface: 366.029	Negative charged surface: 267.826	Volume: 350.125
Hydrophobic surface: 590.983	Hydrophilic surface: 42.872

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.