MMsINC Database Search


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MMsINC code: MMs01743728

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)N(C)C)C(=O)C2C1CCc1[nH]c3c(c12)cccc3

InChI:

InChI=1/C18H19N3O3/c1-20(2)14(22)9-21-17(23)11-7-8-13-15(16(11)18(21)24)10-5-3-4-6-12(10)19-13/h3-6,11,16,19H,7-9H2,1-2H3/t11-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0636 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.54872	SlogP: 1.27087	Reactive groups: 0

Topological Properties
Globularity: 0.136771	Sterimol/B1: 2.15604	Sterimol/B2: 4.52569	Sterimol/B3: 5.81442
Sterimol/B4: 5.92727	Sterimol/L: 14.8609

Surface and Volume Properties
Accessible surface: 549.496	Positive charged surface: 396.821	Negative charged surface: 148.561	Volume: 306.375
Hydrophobic surface: 436.331	Hydrophilic surface: 113.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.