MMsINC Database Search


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MMsINC code: MMs03113605

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(\C=C\c1ccc(N(C)C)cc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C20H22N2O2/c1-4-20(24)21-17-10-8-16(9-11-17)19(23)14-7-15-5-12-18(13-6-15)22(2)3/h5-14H,4H2,1-3H3,(H,21,24)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.331 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.30214	SlogP: 3.9972	Reactive groups: 1

Topological Properties
Globularity: 0.00831493	Sterimol/B1: 2.13842	Sterimol/B2: 2.55546	Sterimol/B3: 3.23597
Sterimol/B4: 8.22283	Sterimol/L: 19.6491

Surface and Volume Properties
Accessible surface: 629.826	Positive charged surface: 411.155	Negative charged surface: 218.67	Volume: 329.875
Hydrophobic surface: 528.592	Hydrophilic surface: 101.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.