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MMsINC code: MMs01388322

Type: Ionized
Formula: C₁₃H₂₄N₃O₂+

SMILES:

O=C(NC(=O)NC1CCCC1)C[NH+]1CCCCC1

InChI:

InChI=1/C13H23N3O2/c17-12(10-16-8-4-1-5-9-16)15-13(18)14-11-6-2-3-7-11/h11H,1-10H2,(H2,14,15,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.90051 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -1.57521	SlogP: -0.1764	Reactive groups: 0

Topological Properties
Globularity: 0.0504244	Sterimol/B1: 3.39255	Sterimol/B2: 3.45413	Sterimol/B3: 3.7087
Sterimol/B4: 4.17758	Sterimol/L: 16.6371

Surface and Volume Properties
Accessible surface: 518.63	Positive charged surface: 413.582	Negative charged surface: 105.048	Volume: 263.625
Hydrophobic surface: 410.452	Hydrophilic surface: 108.178

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01388321
ENAMINE-ZINC03349022