MMsINC Database Search


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MMsINC code: MMs03785105

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

OCC(NC(=O)c1ccccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H18N2O3/c20-12-15(19-16(21)14-9-5-2-6-10-14)17(22)18-11-13-7-3-1-4-8-13/h1-10,15,20H,11-12H2,(H,18,22)(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9721 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.26894	SlogP: 1.3601	Reactive groups: 0

Topological Properties
Globularity: 0.0646981	Sterimol/B1: 3.24312	Sterimol/B2: 3.74555	Sterimol/B3: 3.91061
Sterimol/B4: 4.00764	Sterimol/L: 18.5323

Surface and Volume Properties
Accessible surface: 577.021	Positive charged surface: 340.749	Negative charged surface: 236.271	Volume: 292
Hydrophobic surface: 455.704	Hydrophilic surface: 121.317

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