MMsINC Database Search


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MMsINC code: MMs01477313

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(OCC(=O)NCCC=1CCCCC=1)=O

InChI:

InChI=1/C20H23N3O5/c24-17(21-11-10-14-6-2-1-3-7-14)13-28-18(25)12-23-20(27)16-9-5-4-8-15(16)19(26)22-23/h4-6,8-9H,1-3,7,10-13H2,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2038 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -4.38	SlogP: 1.3371	Reactive groups: 1

Topological Properties
Globularity: 0.0230614	Sterimol/B1: 2.52181	Sterimol/B2: 3.55546	Sterimol/B3: 4.6629
Sterimol/B4: 5.26811	Sterimol/L: 22.9608

Surface and Volume Properties
Accessible surface: 689.411	Positive charged surface: 454.646	Negative charged surface: 234.765	Volume: 357
Hydrophobic surface: 482.364	Hydrophilic surface: 207.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.