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MMsINC code: MMs03474646

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5289 kcal/mol

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

Topological Properties
Globularity: 0.1999	Sterimol/B1: 2.94123	Sterimol/B2: 3.91043	Sterimol/B3: 7.06492
Sterimol/B4: 8.62174	Sterimol/L: 16.356

Surface and Volume Properties
Accessible surface: 640.622	Positive charged surface: 417.407	Negative charged surface: 223.215	Volume: 358.375
Hydrophobic surface: 465.623	Hydrophilic surface: 174.999

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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