MMsINC Database Search


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MMsINC code: MMs00929173

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N(CC=C)C(=O)c2c3c1ccc(N1CCCCC1)c3ccc2

InChI:

InChI=1/C20H20N2O2/c1-2-11-22-19(23)15-8-6-7-14-17(21-12-4-3-5-13-21)10-9-16(18(14)15)20(22)24/h2,6-10H,1,3-5,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.634 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.9904	SlogP: 3.6121	Reactive groups: 0

Topological Properties
Globularity: 0.0623556	Sterimol/B1: 2.68899	Sterimol/B2: 2.83329	Sterimol/B3: 4.4329
Sterimol/B4: 7.27832	Sterimol/L: 16.5332

Surface and Volume Properties
Accessible surface: 552.545	Positive charged surface: 358.886	Negative charged surface: 185.061	Volume: 315.375
Hydrophobic surface: 427.793	Hydrophilic surface: 124.752

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.