MMsINC Database Search


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MMsINC code: MMs00136829

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1ccc(N2CC(CC2=O)C(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C17H17N3O3/c1-23-14-7-5-13(6-8-14)20-11-12(10-16(20)21)17(22)19-15-4-2-3-9-18-15/h2-9,12H,10-11H2,1H3,(H,18,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.469 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.36815	SlogP: 2.0818	Reactive groups: 0

Topological Properties
Globularity: 0.0806217	Sterimol/B1: 3.08577	Sterimol/B2: 3.15664	Sterimol/B3: 4.74326
Sterimol/B4: 6.74277	Sterimol/L: 17.6299

Surface and Volume Properties
Accessible surface: 562.656	Positive charged surface: 381.546	Negative charged surface: 181.11	Volume: 294.25
Hydrophobic surface: 466.809	Hydrophilic surface: 95.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.