MMsINC Database Search


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MMsINC code: MMs00795428

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O1CCCC1CNC(=O)CNC(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C17H23N3O4/c21-15(9-13-5-2-1-3-6-13)19-11-17(23)20-12-16(22)18-10-14-7-4-8-24-14/h1-3,5-6,14H,4,7-12H2,(H,18,22)(H,19,21)(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1119 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -2.63264	SlogP: -0.24333	Reactive groups: 0

Topological Properties
Globularity: 0.0240667	Sterimol/B1: 2.60236	Sterimol/B2: 3.32108	Sterimol/B3: 4.08614
Sterimol/B4: 4.33423	Sterimol/L: 22.7837

Surface and Volume Properties
Accessible surface: 652.097	Positive charged surface: 466.102	Negative charged surface: 185.995	Volume: 321.625
Hydrophobic surface: 490.763	Hydrophilic surface: 161.334

Pharmacophoric Properties
Hydrogen bond donors: 3	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.