MMsINC Database Search


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MMsINC code: MMs00635789

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC1(c2cc(ccc2NC1=O)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H16N2O2/c1-10-7-8-15-13(9-10)18(22,17(21)20-15)16-11(2)19-14-6-4-3-5-12(14)16/h3-9,19,22H,1-2H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3234 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.35194	SlogP: 3.28424	Reactive groups: 0

Topological Properties
Globularity: 0.175159	Sterimol/B1: 2.26035	Sterimol/B2: 2.45523	Sterimol/B3: 5.71609
Sterimol/B4: 6.86742	Sterimol/L: 14.1668

Surface and Volume Properties
Accessible surface: 500.225	Positive charged surface: 292.358	Negative charged surface: 203.388	Volume: 279.375
Hydrophobic surface: 375.83	Hydrophilic surface: 124.395

Pharmacophoric Properties
Hydrogen bond donors: 3	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.