MMsINC Database Search


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MMsINC code: MMs00137501

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)NCc1ccccc1)C

InChI:

InChI=1/C18H18N2O2/c1-14(21)20-17(12-15-8-4-2-5-9-15)18(22)19-13-16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,19,22)(H,20,21)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3347 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.05021	SlogP: 2.7464	Reactive groups: 0

Topological Properties
Globularity: 0.147951	Sterimol/B1: 2.92249	Sterimol/B2: 3.70097	Sterimol/B3: 3.98791
Sterimol/B4: 8.95581	Sterimol/L: 13.9662

Surface and Volume Properties
Accessible surface: 546.497	Positive charged surface: 325.377	Negative charged surface: 221.12	Volume: 295.125
Hydrophobic surface: 470.904	Hydrophilic surface: 75.593

Pharmacophoric Properties
Hydrogen bond donors: 2	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.