MMsINC Database Search


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MMsINC code: MMs01270919

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)N(C)C)C(=O)\C=C\c1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C18H21N3O3/c1-13-16(10-11-18(23)24-12-17(22)20(3)4)14(2)21(19-13)15-8-6-5-7-9-15/h5-11H,12H2,1-4H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6868 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.1197	SlogP: 2.13374	Reactive groups: 0

Topological Properties
Globularity: 0.0341613	Sterimol/B1: 2.10145	Sterimol/B2: 2.20479	Sterimol/B3: 4.92784
Sterimol/B4: 6.59756	Sterimol/L: 20.3371

Surface and Volume Properties
Accessible surface: 626.026	Positive charged surface: 411.836	Negative charged surface: 214.19	Volume: 325.875
Hydrophobic surface: 526.681	Hydrophilic surface: 99.345

Pharmacophoric Properties
Hydrogen bond donors: 0	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.