MMsINC Database Search


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MMsINC code: MMs00328724

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC1CCCCC1)-c1ccccc1C

InChI:

InChI=1/C18H23N3O2/c1-13-7-5-6-10-15(13)18-20-17(23-21-18)12-11-16(22)19-14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7177 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -5.21831	SlogP: 3.42649	Reactive groups: 0

Topological Properties
Globularity: 0.0318131	Sterimol/B1: 1.969	Sterimol/B2: 3.23805	Sterimol/B3: 3.74612
Sterimol/B4: 6.84212	Sterimol/L: 19.3834

Surface and Volume Properties
Accessible surface: 600.347	Positive charged surface: 408.905	Negative charged surface: 191.442	Volume: 315.125
Hydrophobic surface: 525.498	Hydrophilic surface: 74.849

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.