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MMsINC code: MMs00402126

Type: Ionized
Formula: C₁₆H₂₁N₄O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)Nc1cnc2c(cccc2)c1O

InChI:

InChI=1/C16H20N4O3/c21-15-12-3-1-2-4-13(12)18-11-14(15)19-16(22)17-5-6-20-7-9-23-10-8-20/h1-4,11H,5-10H2,(H,18,21)(H2,17,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.024 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -1.81976	SlogP: -0.023	Reactive groups: 0

Topological Properties
Globularity: 0.0270337	Sterimol/B1: 2.82638	Sterimol/B2: 3.85225	Sterimol/B3: 3.87337
Sterimol/B4: 4.41885	Sterimol/L: 18.6319

Surface and Volume Properties
Accessible surface: 566.763	Positive charged surface: 431.774	Negative charged surface: 129.998	Volume: 302.25
Hydrophobic surface: 412.757	Hydrophilic surface: 154.006

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00402125
ASINEX-ZINC04907275