MMsINC Database Search


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MMsINC code: MMs00534005

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(CCNC(=O)c1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H17NO2/c21-19(20-13-14-22-16-9-2-1-3-10-16)18-12-6-8-15-7-4-5-11-17(15)18/h1-12H,13-14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3874 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.25361	SlogP: 3.6486	Reactive groups: 0

Topological Properties
Globularity: 0.031596	Sterimol/B1: 3.1694	Sterimol/B2: 3.51631	Sterimol/B3: 3.94489
Sterimol/B4: 5.25464	Sterimol/L: 18.0334

Surface and Volume Properties
Accessible surface: 558.567	Positive charged surface: 316.892	Negative charged surface: 231.769	Volume: 291
Hydrophobic surface: 522.292	Hydrophilic surface: 36.275

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.