MMsINC Database Search


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MMsINC code: MMs02132443

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

o1cncc1-c1ccc(NC(=O)C2CCN(CC2)C(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1947 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.17948	SlogP: 2.5386	Reactive groups: 0

Topological Properties
Globularity: 0.0562523	Sterimol/B1: 2.19695	Sterimol/B2: 3.46771	Sterimol/B3: 4.65534
Sterimol/B4: 5.71334	Sterimol/L: 19.2509

Surface and Volume Properties
Accessible surface: 562.079	Positive charged surface: 395.921	Negative charged surface: 166.158	Volume: 299.125
Hydrophobic surface: 422.009	Hydrophilic surface: 140.07

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.