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MMsINC code: MMs01926794

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

o1c(ccc1C)C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1981 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -2.76908	SlogP: 2.60852	Reactive groups: 1

Topological Properties
Globularity: 0.135922	Sterimol/B1: 2.16904	Sterimol/B2: 3.76441	Sterimol/B3: 5.05459
Sterimol/B4: 8.29892	Sterimol/L: 16.9955

Surface and Volume Properties
Accessible surface: 635.652	Positive charged surface: 462.363	Negative charged surface: 173.289	Volume: 357.25
Hydrophobic surface: 507.108	Hydrophilic surface: 128.544

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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