MMsINC Database Search


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MMsINC code: MMs02967739

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C(=O)NCc1ccncc1

InChI:

InChI=1/C17H19N3O3/c1-23-15-4-2-13(3-5-15)8-11-19-16(21)17(22)20-12-14-6-9-18-10-7-14/h2-7,9-10H,8,11-12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8195 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.32519	SlogP: 1.33167	Reactive groups: 0

Topological Properties
Globularity: 0.041404	Sterimol/B1: 2.734	Sterimol/B2: 3.67372	Sterimol/B3: 3.79406
Sterimol/B4: 5.3865	Sterimol/L: 20.3318

Surface and Volume Properties
Accessible surface: 612.643	Positive charged surface: 433.686	Negative charged surface: 178.957	Volume: 307.125
Hydrophobic surface: 477.751	Hydrophilic surface: 134.892

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.