MMsINC Database Search


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MMsINC code: MMs03474614

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

o1cccc1C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1ccncc1

InChI:

InChI=1/C20H23N3O4/c1-3-22(4-2)11-12-23-17(15-6-5-13-27-15)16(19(25)20(23)26)18(24)14-7-9-21-10-8-14/h5-10,13,17,25H,3-4,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8485 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -2.90834	SlogP: 2.6902	Reactive groups: 1

Topological Properties
Globularity: 0.117053	Sterimol/B1: 3.62655	Sterimol/B2: 4.08329	Sterimol/B3: 4.85089
Sterimol/B4: 6.90436	Sterimol/L: 16.7023

Surface and Volume Properties
Accessible surface: 617.764	Positive charged surface: 420.75	Negative charged surface: 197.014	Volume: 355
Hydrophobic surface: 450.169	Hydrophilic surface: 167.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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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