MMsINC Database Search


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MMsINC code: MMs00656736

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(NCc1ccc(cc1)C)c1ccccc1CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2975 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -6.26413	SlogP: 4.97656	Reactive groups: 0

Topological Properties
Globularity: 0.0399459	Sterimol/B1: 3.49483	Sterimol/B2: 3.88431	Sterimol/B3: 4.97877
Sterimol/B4: 7.66939	Sterimol/L: 18.4945

Surface and Volume Properties
Accessible surface: 631.997	Positive charged surface: 373.374	Negative charged surface: 258.622	Volume: 347.75
Hydrophobic surface: 611.07	Hydrophilic surface: 20.927

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.