MMsINC Database Search


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MMsINC code: MMs01179854

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C18H18N2O2/c1-13(2)20(12-14-6-5-9-19-11-14)18(21)17-10-15-7-3-4-8-16(15)22-17/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7673 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.18745	SlogP: 4.145	Reactive groups: 0

Topological Properties
Globularity: 0.109023	Sterimol/B1: 2.22769	Sterimol/B2: 2.86837	Sterimol/B3: 4.06248
Sterimol/B4: 8.80374	Sterimol/L: 13.7447

Surface and Volume Properties
Accessible surface: 513.11	Positive charged surface: 326.344	Negative charged surface: 181.47	Volume: 293.25
Hydrophobic surface: 429.618	Hydrophilic surface: 83.492

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.