MMsINC Database Search


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MMsINC code: MMs00967670

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1CCC(=O)N1CC(CCC1)C)-c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O2/c1-13-5-7-15(8-6-13)18-19-16(23-20-18)9-10-17(22)21-11-3-4-14(2)12-21/h5-8,14H,3-4,9-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.375 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -4.5971	SlogP: 3.23609	Reactive groups: 0

Topological Properties
Globularity: 0.0416354	Sterimol/B1: 2.4701	Sterimol/B2: 3.0597	Sterimol/B3: 3.97649
Sterimol/B4: 6.11618	Sterimol/L: 19.5172

Surface and Volume Properties
Accessible surface: 605.272	Positive charged surface: 404.246	Negative charged surface: 201.026	Volume: 313.5
Hydrophobic surface: 505.571	Hydrophilic surface: 99.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.