MMsINC Database Search


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MMsINC code: MMs00268951

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C(N1CCCCC1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.794 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.61715	SlogP: 1.596	Reactive groups: 0

Topological Properties
Globularity: 0.023038	Sterimol/B1: 3.01647	Sterimol/B2: 3.02243	Sterimol/B3: 3.54192
Sterimol/B4: 4.86788	Sterimol/L: 18.0322

Surface and Volume Properties
Accessible surface: 526.985	Positive charged surface: 363.819	Negative charged surface: 163.166	Volume: 276.5
Hydrophobic surface: 407.91	Hydrophilic surface: 119.075

Pharmacophoric Properties
Hydrogen bond donors: 2	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.