MMsINC Database Search


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MMsINC code: MMs00629952

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(c1ccc(cc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C21H19NO2/c1-16-7-11-19(12-8-16)24-20-13-9-18(10-14-20)22-21(23)15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.441 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.67297	SlogP: 4.96849	Reactive groups: 0

Topological Properties
Globularity: 0.0525682	Sterimol/B1: 2.94772	Sterimol/B2: 3.11466	Sterimol/B3: 4.4141
Sterimol/B4: 6.47045	Sterimol/L: 18.7382

Surface and Volume Properties
Accessible surface: 598.187	Positive charged surface: 360.162	Negative charged surface: 238.025	Volume: 323.375
Hydrophobic surface: 560.856	Hydrophilic surface: 37.331

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.