MMsINC Database Search


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MMsINC code: MMs00811514

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)NCC)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O2/c1-3-20-19(23)17(13-15-7-5-4-6-8-15)21-18(22)16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3,(H,20,23)(H,21,22)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7051 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.84398	SlogP: 2.90202	Reactive groups: 0

Topological Properties
Globularity: 0.0450896	Sterimol/B1: 2.23062	Sterimol/B2: 2.40274	Sterimol/B3: 4.75702
Sterimol/B4: 7.63657	Sterimol/L: 17.4053

Surface and Volume Properties
Accessible surface: 578.537	Positive charged surface: 348.25	Negative charged surface: 230.287	Volume: 312.125
Hydrophobic surface: 496.051	Hydrophilic surface: 82.486

Pharmacophoric Properties
Hydrogen bond donors: 2	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.