MMsINC Database Search


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MMsINC code: MMs01152459

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(CCC(=O)NCc1cccnc1)CC

InChI:

InChI=1/C18H23N3O3/c1-4-21(18(23)16-10-13(2)24-14(16)3)9-7-17(22)20-12-15-6-5-8-19-11-15/h5-6,8,10-11H,4,7,9,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8605 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.54191	SlogP: 2.72644	Reactive groups: 0

Topological Properties
Globularity: 0.151983	Sterimol/B1: 2.4935	Sterimol/B2: 3.69766	Sterimol/B3: 5.23653
Sterimol/B4: 9.67008	Sterimol/L: 15.6307

Surface and Volume Properties
Accessible surface: 628.75	Positive charged surface: 424.69	Negative charged surface: 204.06	Volume: 329.125
Hydrophobic surface: 507.552	Hydrophilic surface: 121.198

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.