MMsINC Database Search


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MMsINC code: MMs01179612

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1cccnc1)C1CC1)cccc2

InChI:

InChI=1/C18H16N2O2/c21-18(17-10-14-5-1-2-6-16(14)22-17)20(15-7-8-15)12-13-4-3-9-19-11-13/h1-6,9-11,15H,7-8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.701 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.08541	SlogP: 3.899	Reactive groups: 0

Topological Properties
Globularity: 0.0951123	Sterimol/B1: 3.1934	Sterimol/B2: 3.64441	Sterimol/B3: 4.70942
Sterimol/B4: 6.35216	Sterimol/L: 13.6458

Surface and Volume Properties
Accessible surface: 512.741	Positive charged surface: 319.88	Negative charged surface: 187.816	Volume: 286.125
Hydrophobic surface: 426.309	Hydrophilic surface: 86.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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.