MMsINC Database Search


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MMsINC code: MMs00402424

Type: Ionized
Formula: C₁₇H₂₃N₄O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)Nc1cnc2c(ccc(OC)c2)c1O

InChI:

InChI=1/C17H22N4O4/c1-24-12-2-3-13-14(10-12)19-11-15(16(13)22)20-17(23)18-4-5-21-6-8-25-9-7-21/h2-3,10-11H,4-9H2,1H3,(H,19,22)(H2,18,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0272 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -1.87014	SlogP: -0.0144	Reactive groups: 0

Topological Properties
Globularity: 0.0216754	Sterimol/B1: 3.07725	Sterimol/B2: 3.27903	Sterimol/B3: 3.56606
Sterimol/B4: 5.21435	Sterimol/L: 20.9294

Surface and Volume Properties
Accessible surface: 619.01	Positive charged surface: 498.722	Negative charged surface: 115.68	Volume: 327.375
Hydrophobic surface: 454.919	Hydrophilic surface: 164.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00402423
ASINEX-ZINC04908236