MMsINC Database Search


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MMsINC code: MMs01539465

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

o1nc(C)c(CN2C(=O)C3(NC2=O)CCCc2c3cccc2)c1C

InChI:

InChI=1/C18H19N3O3/c1-11-14(12(2)24-20-11)10-21-16(22)18(19-17(21)23)9-5-7-13-6-3-4-8-15(13)18/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,19,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.81 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.74428	SlogP: 3.15291	Reactive groups: 0

Topological Properties
Globularity: 0.27757	Sterimol/B1: 2.39114	Sterimol/B2: 4.62637	Sterimol/B3: 5.27647
Sterimol/B4: 6.84708	Sterimol/L: 12.8817

Surface and Volume Properties
Accessible surface: 515.989	Positive charged surface: 311.818	Negative charged surface: 204.172	Volume: 305.5
Hydrophobic surface: 420.542	Hydrophilic surface: 95.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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.