MMsINC Database Search


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MMsINC code: MMs01540301

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O=C1N(CC(=O)c2[nH]ccc2)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O3/c1-11-5-7-12(8-6-11)17(2)15(22)20(16(23)19-17)10-14(21)13-4-3-9-18-13/h3-9,18H,10H2,1-2H3,(H,19,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2474 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.29891	SlogP: 2.28452	Reactive groups: 0

Topological Properties
Globularity: 0.0824725	Sterimol/B1: 2.29769	Sterimol/B2: 3.73576	Sterimol/B3: 3.96417
Sterimol/B4: 7.93812	Sterimol/L: 16.0425

Surface and Volume Properties
Accessible surface: 546.127	Positive charged surface: 301.722	Negative charged surface: 244.405	Volume: 292
Hydrophobic surface: 368.892	Hydrophilic surface: 177.235

Pharmacophoric Properties
Hydrogen bond donors: 2	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.