MMsINC Database Search


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MMsINC code: MMs01208347

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

o1c2cc(ccc2nc1-c1cc(NC(=O)C2CCC2)ccc1)C

InChI:

InChI=1/C19H18N2O2/c1-12-8-9-16-17(10-12)23-19(21-16)14-6-3-7-15(11-14)20-18(22)13-4-2-5-13/h3,6-11,13H,2,4-5H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5333 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -6.20064	SlogP: 4.54182	Reactive groups: 0

Topological Properties
Globularity: 0.0220651	Sterimol/B1: 3.3202	Sterimol/B2: 3.34	Sterimol/B3: 4.1528
Sterimol/B4: 7.42024	Sterimol/L: 16.5782

Surface and Volume Properties
Accessible surface: 578.576	Positive charged surface: 239.913	Negative charged surface: 173.612	Volume: 302.375
Hydrophobic surface: 505.85	Hydrophilic surface: 72.726

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.