MMsINC Database Search


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MMsINC code: MMs02496707

Type: Neutral
Formula: C₂₂H₁₇NO

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H17NO/c24-22-20(15-17-9-3-1-4-10-17)19-13-7-8-14-21(19)23(22)16-18-11-5-2-6-12-18/h1-15H,16H2/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9245 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -5.65459	SlogP: 5.0404	Reactive groups: 0

Topological Properties
Globularity: 0.124206	Sterimol/B1: 2.41124	Sterimol/B2: 2.81578	Sterimol/B3: 5.04187
Sterimol/B4: 9.71114	Sterimol/L: 14.257

Surface and Volume Properties
Accessible surface: 560.59	Positive charged surface: 311.906	Negative charged surface: 248.684	Volume: 318.375
Hydrophobic surface: 537.041	Hydrophilic surface: 23.549

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.