MMsINC Database Search


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MMsINC code: MMs02609983

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O(c1cc(ccc1)C(=O)NC(C)(C)C)c1nc(cc(OC)n1)C

InChI:

InChI=1/C17H21N3O3/c1-11-9-14(22-5)19-16(18-11)23-13-8-6-7-12(10-13)15(21)20-17(2,3)4/h6-10H,1-5H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6107 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -4.47498	SlogP: 3.11422	Reactive groups: 0

Topological Properties
Globularity: 0.0988538	Sterimol/B1: 2.2872	Sterimol/B2: 3.69699	Sterimol/B3: 4.38618
Sterimol/B4: 6.87658	Sterimol/L: 17.1542

Surface and Volume Properties
Accessible surface: 582.608	Positive charged surface: 395.861	Negative charged surface: 186.747	Volume: 312.25
Hydrophobic surface: 460.441	Hydrophilic surface: 122.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.