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MMsINC code: MMs03161478

Type: Ionized
Formula: C₁₆H₂₃N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C16H22N4O2/c1-13-18-14-4-2-3-5-15(14)20(13)12-16(21)17-6-7-19-8-10-22-11-9-19/h2-5H,6-12H2,1H3,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5114 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.02843	SlogP: -0.35758	Reactive groups: 0

Topological Properties
Globularity: 0.0646608	Sterimol/B1: 1.99996	Sterimol/B2: 3.41462	Sterimol/B3: 3.90114
Sterimol/B4: 8.50261	Sterimol/L: 16.1444

Surface and Volume Properties
Accessible surface: 575.01	Positive charged surface: 426.156	Negative charged surface: 148.854	Volume: 305.5
Hydrophobic surface: 472.085	Hydrophilic surface: 102.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03161477
PUBCHEM-ZINC04705522