MMsINC Database Search


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MMsINC code: MMs03957475

Type: Ionized
Formula: C₁₄H₂₈N₃O₂+

SMILES:

O=C(NC1CCCCC1)C(=O)NCC(C[NH+](C)C)C

InChI:

InChI=1/C14H27N3O2/c1-11(10-17(2)3)9-15-13(18)14(19)16-12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,15,18)(H,16,19)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1905 kcal/mol

Physical Properties
Molecular Weight: 270.397 g/mol	logS: -1.68386	SlogP: -0.6679	Reactive groups: 0

Topological Properties
Globularity: 0.0401698	Sterimol/B1: 2.28372	Sterimol/B2: 3.72397	Sterimol/B3: 4.12051
Sterimol/B4: 4.72603	Sterimol/L: 18.2267

Surface and Volume Properties
Accessible surface: 564.977	Positive charged surface: 472.996	Negative charged surface: 91.9815	Volume: 291.125
Hydrophobic surface: 409.359	Hydrophilic surface: 155.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03957474
VITASM-ZINC04694328