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MMsINC code: MMs00932189

Type: Ionized
Formula: C₁₆H₂₁N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C1=NNC(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9518 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.73077	SlogP: -1.4445	Reactive groups: 0

Topological Properties
Globularity: 0.0603147	Sterimol/B1: 2.56048	Sterimol/B2: 4.00005	Sterimol/B3: 4.55675
Sterimol/B4: 6.95007	Sterimol/L: 18.1166

Surface and Volume Properties
Accessible surface: 578.773	Positive charged surface: 421.818	Negative charged surface: 156.956	Volume: 303.375
Hydrophobic surface: 396.603	Hydrophilic surface: 182.17

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00932188
CHEMDIV-ZINC04193901