MMsINC Database Search


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MMsINC code: MMs02799210

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cnc(NC(=O)CC)cc1C

InChI:

InChI=1/C17H19N3O3/c1-4-16(21)20-15-8-11(2)14(10-18-15)19-17(22)12-6-5-7-13(9-12)23-3/h5-10H,4H2,1-3H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3248 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.03006	SlogP: 2.99942	Reactive groups: 0

Topological Properties
Globularity: 0.0136076	Sterimol/B1: 2.19094	Sterimol/B2: 2.49433	Sterimol/B3: 2.86154
Sterimol/B4: 7.53533	Sterimol/L: 19.1974

Surface and Volume Properties
Accessible surface: 587.576	Positive charged surface: 407.329	Negative charged surface: 180.247	Volume: 301.75
Hydrophobic surface: 461.607	Hydrophilic surface: 125.969

Pharmacophoric Properties
Hydrogen bond donors: 2	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.