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MMsINC code: MMs03914545

Type: Ionized
Formula: C₁₁H₂₄N₃O₃+

SMILES:

O=C(NC(CCCC[NH3+])C(=O)[O-])C([NH3+])C(C)C

InChI:

InChI=1/C11H23N3O3/c1-7(2)9(13)10(15)14-8(11(16)17)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/p+1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5363 kcal/mol

Physical Properties
Molecular Weight: 246.331 g/mol	logS: -0.6894	SlogP: -3.1002	Reactive groups: 0

Topological Properties
Globularity: 0.0415625	Sterimol/B1: 3.0703	Sterimol/B2: 3.19592	Sterimol/B3: 3.69538
Sterimol/B4: 5.60679	Sterimol/L: 16.2921

Surface and Volume Properties
Accessible surface: 511.926	Positive charged surface: 389.173	Negative charged surface: 122.753	Volume: 253.5
Hydrophobic surface: 239.118	Hydrophilic surface: 272.808

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

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:

MMs03914544
SIAL-ZINC02564637