MMsINC Database Search


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MMsINC code: MMs01025305

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C18H19N3O4/c1-24-11-10-19-15(22)12-21-17-14(8-5-9-20-17)25-16(18(21)23)13-6-3-2-4-7-13/h2-9,16H,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)=110.247 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -2.81643	SlogP: 1.4064	Reactive groups: 0

Topological Properties
Globularity: 0.133531	Sterimol/B1: 3.98024	Sterimol/B2: 4.80134	Sterimol/B3: 5.57119
Sterimol/B4: 5.94724	Sterimol/L: 14.8115

Surface and Volume Properties
Accessible surface: 590.666	Positive charged surface: 434.795	Negative charged surface: 155.871	Volume: 316.875
Hydrophobic surface: 493.259	Hydrophilic surface: 97.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.