MMsINC Database Search


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MMsINC code: MMs00635788

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5459 kcal/mol

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

Topological Properties
Globularity: 0.291865	Sterimol/B1: 2.41173	Sterimol/B2: 5.19254	Sterimol/B3: 5.56991
Sterimol/B4: 6.48283	Sterimol/L: 11.815

Surface and Volume Properties
Accessible surface: 504.543	Positive charged surface: 303.234	Negative charged surface: 198.45	Volume: 280.125
Hydrophobic surface: 382.181	Hydrophilic surface: 122.362

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.