MMsINC Database Search


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MMsINC code: MMs01366424

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)N(CC)c2c3c(ccc2)cccc3)C(=O)N(C1)C

InChI:

InChI=1/C18H19N3O3/c1-3-20(15-10-6-8-13-7-4-5-9-14(13)15)17(23)12-21-16(22)11-19(2)18(21)24/h4-10H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4324 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.02403	SlogP: 2.0867	Reactive groups: 0

Topological Properties
Globularity: 0.204163	Sterimol/B1: 2.44324	Sterimol/B2: 3.42153	Sterimol/B3: 5.9137
Sterimol/B4: 7.09245	Sterimol/L: 14.3235

Surface and Volume Properties
Accessible surface: 558.672	Positive charged surface: 356.046	Negative charged surface: 194.065	Volume: 310.5
Hydrophobic surface: 434.279	Hydrophilic surface: 124.393

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.