MMsINC Database Search


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MMsINC code: MMs02144199

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C(=O)C(NC(=O)c1c2c(ccc1)cccc2)Cc1ccccc1)C

InChI:

InChI=1/C21H19NO3/c1-25-21(24)19(14-15-8-3-2-4-9-15)22-20(23)18-13-7-11-16-10-5-6-12-17(16)18/h2-13,19H,14H2,1H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.52 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.64643	SlogP: 3.35387	Reactive groups: 0

Topological Properties
Globularity: 0.163232	Sterimol/B1: 2.00802	Sterimol/B2: 3.90929	Sterimol/B3: 4.76257
Sterimol/B4: 10.8199	Sterimol/L: 13.7422

Surface and Volume Properties
Accessible surface: 597.645	Positive charged surface: 349.096	Negative charged surface: 237.41	Volume: 329.75
Hydrophobic surface: 546.289	Hydrophilic surface: 51.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.