MMsINC Database Search


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MMsINC code: MMs00138584

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)NCC(O)C)C

InChI:

InChI=1/C19H19N3O3/c1-12(23)11-20-18(24)14-9-7-13(8-10-14)17-15-5-3-4-6-16(15)19(25)22(2)21-17/h3-10,12,23H,11H2,1-2H3,(H,20,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.138 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.12416	SlogP: 1.6352	Reactive groups: 0

Topological Properties
Globularity: 0.0296522	Sterimol/B1: 3.18518	Sterimol/B2: 3.47872	Sterimol/B3: 5.24211
Sterimol/B4: 5.31952	Sterimol/L: 17.9336

Surface and Volume Properties
Accessible surface: 599.336	Positive charged surface: 389.877	Negative charged surface: 209.459	Volume: 321.375
Hydrophobic surface: 441.505	Hydrophilic surface: 157.831

Pharmacophoric Properties
Hydrogen bond donors: 2	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.