MMsINC Database Search


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MMsINC code: MMs00741338

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1ccccc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H20N2O2/c1-14(12-13-15-8-4-2-5-9-15)19-17(21)18(22)20-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,19,21)(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3803 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.11789	SlogP: 2.76257	Reactive groups: 0

Topological Properties
Globularity: 0.0626121	Sterimol/B1: 2.11331	Sterimol/B2: 2.52013	Sterimol/B3: 4.80096
Sterimol/B4: 8.08826	Sterimol/L: 17.61

Surface and Volume Properties
Accessible surface: 584.79	Positive charged surface: 342.477	Negative charged surface: 242.313	Volume: 303.375
Hydrophobic surface: 480.319	Hydrophilic surface: 104.471

Pharmacophoric Properties
Hydrogen bond donors: 2	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.