MMsINC Database Search


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MMsINC code: MMs00138629

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(c2c(cccc2)C1NC(=O)C)CCc1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-13(21)19-17-15-9-5-6-10-16(15)20(18(17)22)12-11-14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5988 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.61268	SlogP: 2.54857	Reactive groups: 0

Topological Properties
Globularity: 0.0554641	Sterimol/B1: 2.2346	Sterimol/B2: 2.27344	Sterimol/B3: 4.27855
Sterimol/B4: 8.99003	Sterimol/L: 15.5231

Surface and Volume Properties
Accessible surface: 546.502	Positive charged surface: 319.198	Negative charged surface: 227.304	Volume: 293.125
Hydrophobic surface: 468.086	Hydrophilic surface: 78.416

Pharmacophoric Properties
Hydrogen bond donors: 1	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.