MMsINC Database Search


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MMsINC code: MMs01442922

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C20H20N2O2/c23-19-8-4-13-21(19)17-11-9-16(10-12-17)20(24)22-14-3-6-15-5-1-2-7-18(15)22/h1-2,5,7,9-12H,3-4,6,8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.952 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.96315	SlogP: 3.40637	Reactive groups: 0

Topological Properties
Globularity: 0.0307033	Sterimol/B1: 2.64924	Sterimol/B2: 3.4837	Sterimol/B3: 3.75106
Sterimol/B4: 5.49683	Sterimol/L: 17.7223

Surface and Volume Properties
Accessible surface: 557.863	Positive charged surface: 356.249	Negative charged surface: 201.614	Volume: 312
Hydrophobic surface: 496.327	Hydrophilic surface: 61.536

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.