MMsINC Database Search


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MMsINC code: MMs00226656

Type: Neutral
Formula: C₂₂H₁₇NO

SMILES:

Oc1ccccc1-c1nc2c(c3c1CCC3)c1c(cc2)cccc1

InChI:

InChI=1/C22H17NO/c24-20-11-4-3-8-18(20)22-17-10-5-9-16(17)21-15-7-2-1-6-14(15)12-13-19(21)23-22/h1-4,6-8,11-13,24H,5,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.69 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -6.9321	SlogP: 5.24924	Reactive groups: 0

Topological Properties
Globularity: 0.0398036	Sterimol/B1: 3.05735	Sterimol/B2: 3.34114	Sterimol/B3: 4.81271
Sterimol/B4: 5.912	Sterimol/L: 16.3256

Surface and Volume Properties
Accessible surface: 542.259	Positive charged surface: 306.018	Negative charged surface: 217.329	Volume: 308
Hydrophobic surface: 488.3	Hydrophilic surface: 53.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.