MMsINC Database Search


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MMsINC code: MMs00620222

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(C)c1ccc(NC(=O)NC(C)(C)c2cc(ccc2)C(C)=C)cc1

InChI:

InChI=1/C21H24N2O2/c1-14(2)17-7-6-8-18(13-17)21(4,5)23-20(25)22-19-11-9-16(10-12-19)15(3)24/h6-13H,1H2,2-5H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2836 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.58987	SlogP: 5.2906	Reactive groups: 0

Topological Properties
Globularity: 0.0366435	Sterimol/B1: 2.7278	Sterimol/B2: 2.73715	Sterimol/B3: 4.3819
Sterimol/B4: 7.72811	Sterimol/L: 18.3423

Surface and Volume Properties
Accessible surface: 632.304	Positive charged surface: 379.958	Negative charged surface: 252.346	Volume: 347
Hydrophobic surface: 487.358	Hydrophilic surface: 144.946

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.