MMsINC Database Search


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MMsINC code: MMs02041578

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

O(C)c1cc(NC(=O)CN2CCN(CC)C(=O)C2=O)ccc1

InChI:

InChI=1/C15H19N3O4/c1-3-17-7-8-18(15(21)14(17)20)10-13(19)16-11-5-4-6-12(9-11)22-2/h4-6,9H,3,7-8,10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.538 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -2.24656	SlogP: 0.3244	Reactive groups: 0

Topological Properties
Globularity: 0.0458898	Sterimol/B1: 3.33081	Sterimol/B2: 4.00296	Sterimol/B3: 4.1972
Sterimol/B4: 4.25281	Sterimol/L: 19.0347

Surface and Volume Properties
Accessible surface: 557.735	Positive charged surface: 399.986	Negative charged surface: 157.75	Volume: 286.25
Hydrophobic surface: 411.596	Hydrophilic surface: 146.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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.