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MMsINC code: MMs01387153

Type: Ionized
Formula: C₁₄H₂₆N₃O₂+

SMILES:

O=C(NC(=O)NC1CCCCC1)C[NH+]1CCCCC1

InChI:

InChI=1/C14H25N3O2/c18-13(11-17-9-5-2-6-10-17)16-14(19)15-12-7-3-1-4-8-12/h12H,1-11H2,(H2,15,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.00496 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -2.09043	SlogP: 0.2137	Reactive groups: 0

Topological Properties
Globularity: 0.0320154	Sterimol/B1: 2.73324	Sterimol/B2: 3.63605	Sterimol/B3: 3.71849
Sterimol/B4: 4.19433	Sterimol/L: 17.6648

Surface and Volume Properties
Accessible surface: 547.894	Positive charged surface: 445.57	Negative charged surface: 102.324	Volume: 278.875
Hydrophobic surface: 434.237	Hydrophilic surface: 113.657

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:

MMs01387152
ENAMINE-ZINC03347259