MMsINC Database Search


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MMsINC code: MMs00609755

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CNc1ccc(O)cc1

InChI:

InChI=1/C20H19NO2/c22-19-11-9-18(10-12-19)21-14-17-7-4-8-20(13-17)23-15-16-5-2-1-3-6-16/h1-13,21-22H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6742 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -4.40557	SlogP: 5.1161	Reactive groups: 0

Topological Properties
Globularity: 0.0576964	Sterimol/B1: 2.22661	Sterimol/B2: 3.42859	Sterimol/B3: 4.04222
Sterimol/B4: 7.78119	Sterimol/L: 18.8782

Surface and Volume Properties
Accessible surface: 604.538	Positive charged surface: 355.362	Negative charged surface: 249.177	Volume: 310.5
Hydrophobic surface: 524.714	Hydrophilic surface: 79.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.