MMsINC Database Search


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MMsINC code: MMs00700514

Type: Neutral
Formula: C₂₂H₁₇NO

SMILES:

O1c2c(C=CC13N(c1c(-c4c3cccc4)cccc1)C)cccc2

InChI:

InChI=1/C22H17NO/c1-23-20-12-6-4-10-18(20)17-9-3-5-11-19(17)22(23)15-14-16-8-2-7-13-21(16)24-22/h2-15H,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.862 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -6.38997	SlogP: 5.3735	Reactive groups: 0

Topological Properties
Globularity: 0.334486	Sterimol/B1: 2.0912	Sterimol/B2: 2.92923	Sterimol/B3: 7.1374
Sterimol/B4: 7.42191	Sterimol/L: 13.5863

Surface and Volume Properties
Accessible surface: 526.598	Positive charged surface: 311.444	Negative charged surface: 212.581	Volume: 308.5
Hydrophobic surface: 511.792	Hydrophilic surface: 14.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.