MMsINC Database Search


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MMsINC code: MMs02712517

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)NC1CCCc2c1cccc2)C

InChI:

InChI=1/C19H20N2O3/c1-24-18(22)15-10-4-5-11-17(15)21-19(23)20-16-12-6-8-13-7-2-3-9-14(13)16/h2-5,7,9-11,16H,6,8,12H2,1H3,(H2,20,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2576 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.47868	SlogP: 3.76777	Reactive groups: 0

Topological Properties
Globularity: 0.142181	Sterimol/B1: 2.05763	Sterimol/B2: 2.59265	Sterimol/B3: 5.70079
Sterimol/B4: 8.35881	Sterimol/L: 14.6627

Surface and Volume Properties
Accessible surface: 578.46	Positive charged surface: 390.875	Negative charged surface: 187.585	Volume: 312.25
Hydrophobic surface: 508.692	Hydrophilic surface: 69.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.