MMsINC Database Search


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MMsINC code: MMs00335676

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C1N(C=CC=C1)\C(=C/c1ccc(cc1)C)\C(=O)N(CCCC)C

InChI:

InChI=1/C20H24N2O2/c1-4-5-13-21(3)20(24)18(22-14-7-6-8-19(22)23)15-17-11-9-16(2)10-12-17/h6-12,14-15H,4-5,13H2,1-3H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.743 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.50832	SlogP: 3.50652	Reactive groups: 0

Topological Properties
Globularity: 0.140905	Sterimol/B1: 2.51423	Sterimol/B2: 3.22805	Sterimol/B3: 4.19487
Sterimol/B4: 11.2804	Sterimol/L: 14.7273

Surface and Volume Properties
Accessible surface: 592.98	Positive charged surface: 392.049	Negative charged surface: 200.93	Volume: 338
Hydrophobic surface: 531.189	Hydrophilic surface: 61.791

Pharmacophoric Properties
Hydrogen bond donors: 0	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.