MMsINC Database Search


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MMsINC code: MMs00783263

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C18H23N3O2/c1-4-5-6-11-23-16-9-7-15(8-10-16)17(22)21-18-19-13(2)12-14(3)20-18/h7-10,12H,4-6,11H2,1-3H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3331 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -5.09605	SlogP: 3.91474	Reactive groups: 0

Topological Properties
Globularity: 0.00754205	Sterimol/B1: 2.37623	Sterimol/B2: 2.51192	Sterimol/B3: 3.76187
Sterimol/B4: 6.55041	Sterimol/L: 20.8147

Surface and Volume Properties
Accessible surface: 635.72	Positive charged surface: 436.512	Negative charged surface: 199.208	Volume: 321.125
Hydrophobic surface: 537.999	Hydrophilic surface: 97.721

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.