MMsINC Database Search


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MMsINC code: MMs00853371

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1ccc(cc1)C)CCC

InChI:

InChI=1/C19H20N2O2/c1-3-11-21-12-14-5-4-6-16(17(14)19(21)23)18(22)20-15-9-7-13(2)8-10-15/h4-10H,3,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6896 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.52031	SlogP: 3.87952	Reactive groups: 0

Topological Properties
Globularity: 0.0333786	Sterimol/B1: 2.26446	Sterimol/B2: 2.46897	Sterimol/B3: 3.55246
Sterimol/B4: 9.62092	Sterimol/L: 16.7464

Surface and Volume Properties
Accessible surface: 578.437	Positive charged surface: 378.727	Negative charged surface: 199.71	Volume: 310
Hydrophobic surface: 496.493	Hydrophilic surface: 81.944

Pharmacophoric Properties
Hydrogen bond donors: 1	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.