MMsINC Database Search


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MMsINC code: MMs02965764

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O1CCCC1CNC(=O)CCCCN1C(=O)c2c(NC1=O)cccc2

InChI:

InChI=1/C18H23N3O4/c22-16(19-12-13-6-5-11-25-13)9-3-4-10-21-17(23)14-7-1-2-8-15(14)20-18(21)24/h1-2,7-8,13H,3-6,9-12H2,(H,19,22)(H,20,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8013 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -2.98496	SlogP: 2.1398	Reactive groups: 0

Topological Properties
Globularity: 0.0410608	Sterimol/B1: 2.75983	Sterimol/B2: 2.79854	Sterimol/B3: 4.97953
Sterimol/B4: 5.58013	Sterimol/L: 21.2105

Surface and Volume Properties
Accessible surface: 631.908	Positive charged surface: 446.558	Negative charged surface: 185.351	Volume: 329.25
Hydrophobic surface: 483.498	Hydrophilic surface: 148.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.