MMsINC Database Search


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MMsINC code: MMs02815290

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(NC(=O)c1cc(cc(c1)C)C)c1ccncc1)C(=O)C

InChI:

InChI=1/C17H18N2O3/c1-11-8-12(2)10-15(9-11)16(21)19-17(22-13(3)20)14-4-6-18-7-5-14/h4-10,17H,1-3H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3288 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.28487	SlogP: 2.78564	Reactive groups: 0

Topological Properties
Globularity: 0.147595	Sterimol/B1: 2.57514	Sterimol/B2: 2.89119	Sterimol/B3: 5.55128
Sterimol/B4: 8.05368	Sterimol/L: 14.8235

Surface and Volume Properties
Accessible surface: 569.599	Positive charged surface: 360.844	Negative charged surface: 208.755	Volume: 293.625
Hydrophobic surface: 496.082	Hydrophilic surface: 73.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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.