MMsINC Database Search


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MMsINC code: MMs01032861

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CNCCc1ccc(cc1)C

InChI:

InChI=1/C19H20N2O2/c1-13-6-8-14(9-7-13)10-11-20-12-16-15-4-2-3-5-17(15)21-18(16)19(22)23/h2-9,20-21H,10-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.917 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.84089	SlogP: 3.77319	Reactive groups: 0

Topological Properties
Globularity: 0.026029	Sterimol/B1: 2.59013	Sterimol/B2: 3.67583	Sterimol/B3: 5.00302
Sterimol/B4: 6.58289	Sterimol/L: 17.8713

Surface and Volume Properties
Accessible surface: 589.347	Positive charged surface: 359.277	Negative charged surface: 225.343	Volume: 309.375
Hydrophobic surface: 459.507	Hydrophilic surface: 129.84

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.