MMsINC Database Search


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MMsINC code: MMs01155864

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1C1N(CCC1)C(=O)CCCCC)-c1ccccc1

InChI:

InChI=1/C18H23N3O2/c1-2-3-5-12-16(22)21-13-8-11-15(21)18-19-17(20-23-18)14-9-6-4-7-10-14/h4,6-7,9-10,15H,2-3,5,8,11-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4187 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -5.53104	SlogP: 4.0759	Reactive groups: 0

Topological Properties
Globularity: 0.0580135	Sterimol/B1: 2.47268	Sterimol/B2: 3.53901	Sterimol/B3: 3.85035
Sterimol/B4: 9.23165	Sterimol/L: 17.6945

Surface and Volume Properties
Accessible surface: 607.971	Positive charged surface: 407.061	Negative charged surface: 200.91	Volume: 316
Hydrophobic surface: 519.697	Hydrophilic surface: 88.274

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.