MMsINC Database Search


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MMsINC code: MMs00919254

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O1CCN(CC1)CCNC(=O)Cc1c2c([nH]c1C(O)=O)cccc2

InChI:

InChI=1/C17H21N3O4/c21-15(18-5-6-20-7-9-24-10-8-20)11-13-12-3-1-2-4-14(12)19-16(13)17(22)23/h1-4,19H,5-11H2,(H,18,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3651 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.19407	SlogP: 0.85697	Reactive groups: 0

Topological Properties
Globularity: 0.0643356	Sterimol/B1: 2.55528	Sterimol/B2: 3.73877	Sterimol/B3: 3.74153
Sterimol/B4: 8.99249	Sterimol/L: 17.2072

Surface and Volume Properties
Accessible surface: 593.632	Positive charged surface: 427.803	Negative charged surface: 162.498	Volume: 310.125
Hydrophobic surface: 429.087	Hydrophilic surface: 164.545

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.