MMsINC Database Search


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MMsINC code: MMs03178683

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O=C1N(CCC=2CCCCC=2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H19NO2/c22-19-16-10-4-8-15-9-5-11-17(18(15)16)20(23)21(19)13-12-14-6-2-1-3-7-14/h4-6,8-11H,1-3,7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1218 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.77996	SlogP: 4.3263	Reactive groups: 0

Topological Properties
Globularity: 0.0244691	Sterimol/B1: 2.4433	Sterimol/B2: 2.83626	Sterimol/B3: 3.02148
Sterimol/B4: 7.23349	Sterimol/L: 16.3993

Surface and Volume Properties
Accessible surface: 540.55	Positive charged surface: 336.162	Negative charged surface: 193.317	Volume: 299.875
Hydrophobic surface: 472.24	Hydrophilic surface: 68.31

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.