MMsINC Database Search


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MMsINC code: MMs03628005

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(O\N=C(\C)/c1ccncc1)=O)c1cccc(C)c1C

InChI:

InChI=1/C17H18N2O3/c1-12-5-4-6-16(13(12)2)21-11-17(20)22-19-14(3)15-7-9-18-10-8-15/h4-10H,11H2,1-3H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.209 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.44145	SlogP: 3.04464	Reactive groups: 0

Topological Properties
Globularity: 0.0149434	Sterimol/B1: 2.53949	Sterimol/B2: 2.79111	Sterimol/B3: 4.52207
Sterimol/B4: 5.09095	Sterimol/L: 17.2176

Surface and Volume Properties
Accessible surface: 567.712	Positive charged surface: 374.445	Negative charged surface: 193.267	Volume: 295.375
Hydrophobic surface: 491.958	Hydrophilic surface: 75.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.