MMsINC Database Search


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MMsINC code: MMs00415127

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O1N=C(N(CC(=O)NCCCC)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C15H19N3O3/c1-3-4-9-16-13(19)10-18-14(17-21-15(18)20)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1189 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -4.25558	SlogP: 2.02512	Reactive groups: 0

Topological Properties
Globularity: 0.0498696	Sterimol/B1: 2.94311	Sterimol/B2: 3.103	Sterimol/B3: 4.23115
Sterimol/B4: 8.00542	Sterimol/L: 15.1954

Surface and Volume Properties
Accessible surface: 545.499	Positive charged surface: 344.31	Negative charged surface: 201.189	Volume: 278.125
Hydrophobic surface: 396.003	Hydrophilic surface: 149.496

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.