MMsINC Database Search


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MMsINC code: MMs00475228

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CCC(=O)NCC(C)C)C(=O)N2C1Cc1c(C2)cccc1

InChI:

InChI=1/C18H23N3O3/c1-12(2)10-19-16(22)7-8-20-17(23)15-9-13-5-3-4-6-14(13)11-21(15)18(20)24/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9107 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.66551	SlogP: 1.80417	Reactive groups: 0

Topological Properties
Globularity: 0.0609669	Sterimol/B1: 3.04243	Sterimol/B2: 4.10595	Sterimol/B3: 4.69705
Sterimol/B4: 5.32018	Sterimol/L: 18.5052

Surface and Volume Properties
Accessible surface: 600.863	Positive charged surface: 400.315	Negative charged surface: 200.548	Volume: 320.375
Hydrophobic surface: 439.719	Hydrophilic surface: 161.144

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.