MMsINC Database Search


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MMsINC code: MMs02219006

Type: Neutral
Formula: C₂₂H₁₇NO

SMILES:

O(c1c2c(nc(C)c1-c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H17NO/c1-16-21(17-10-4-2-5-11-17)22(24-18-12-6-3-7-13-18)19-14-8-9-15-20(19)23-16/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.03 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -6.4959	SlogP: 6.00252	Reactive groups: 0

Topological Properties
Globularity: 0.208995	Sterimol/B1: 2.20616	Sterimol/B2: 3.46046	Sterimol/B3: 5.01334
Sterimol/B4: 9.98926	Sterimol/L: 14.2677

Surface and Volume Properties
Accessible surface: 552.124	Positive charged surface: 319.177	Negative charged surface: 229.161	Volume: 314.5
Hydrophobic surface: 535.863	Hydrophilic surface: 16.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.