MMsINC Database Search


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MMsINC code: MMs01025286

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1c2cccnc2N(CC(=O)NCCC)C(=O)C1c1ccccc1

InChI:

InChI=1/C18H19N3O3/c1-2-10-19-15(22)12-21-17-14(9-6-11-20-17)24-16(18(21)23)13-7-4-3-5-8-13/h3-9,11,16H,2,10,12H2,1H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5852 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.20277	SlogP: 2.17	Reactive groups: 0

Topological Properties
Globularity: 0.171142	Sterimol/B1: 3.37923	Sterimol/B2: 5.17029	Sterimol/B3: 5.50009
Sterimol/B4: 6.31071	Sterimol/L: 14.6443

Surface and Volume Properties
Accessible surface: 565.712	Positive charged surface: 388.505	Negative charged surface: 177.207	Volume: 310.875
Hydrophobic surface: 452.249	Hydrophilic surface: 113.463

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.