MMsINC Database Search


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MMsINC code: MMs02641470

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1CC(=O)N(c2c1cccc2)C(CC)C(=O)NCc1ncccc1

InChI:

InChI=1/C18H19N3O3/c1-2-14(18(23)20-11-13-7-5-6-10-19-13)21-15-8-3-4-9-16(15)24-12-17(21)22/h3-10,14H,2,11-12H2,1H3,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.107 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.04443	SlogP: 2.1684	Reactive groups: 0

Topological Properties
Globularity: 0.128975	Sterimol/B1: 2.26358	Sterimol/B2: 3.18428	Sterimol/B3: 5.88891
Sterimol/B4: 6.32698	Sterimol/L: 16.4185

Surface and Volume Properties
Accessible surface: 570.343	Positive charged surface: 370.344	Negative charged surface: 199.999	Volume: 310.375
Hydrophobic surface: 472.34	Hydrophilic surface: 98.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.