MMsINC Database Search


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MMsINC code: MMs01025333

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C19H21N3O4/c1-25-12-6-11-20-16(23)13-22-18-15(9-5-10-21-18)26-17(19(22)24)14-7-3-2-4-8-14/h2-5,7-10,17H,6,11-13H2,1H3,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.789 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.0182	SlogP: 1.7965	Reactive groups: 0

Topological Properties
Globularity: 0.0476214	Sterimol/B1: 3.30289	Sterimol/B2: 3.65154	Sterimol/B3: 4.51275
Sterimol/B4: 6.44069	Sterimol/L: 19.6829

Surface and Volume Properties
Accessible surface: 625.797	Positive charged surface: 447.032	Negative charged surface: 178.765	Volume: 337
Hydrophobic surface: 520.787	Hydrophilic surface: 105.01

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.