MMsINC Database Search


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MMsINC code: MMs00343158

Type: Ionized
Formula: C₁₂H₂₄N₃O₂+

SMILES:

O=C(NCC1[NH+](CCC1)CC)C(=O)NCCC

InChI:

InChI=1/C12H23N3O2/c1-3-7-13-11(16)12(17)14-9-10-6-5-8-15(10)4-2/h10H,3-9H2,1-2H3,(H,13,16)(H,14,17)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3866 kcal/mol

Physical Properties
Molecular Weight: 242.343 g/mol	logS: -1.21775	SlogP: -1.304	Reactive groups: 0

Topological Properties
Globularity: 0.0709963	Sterimol/B1: 3.15276	Sterimol/B2: 3.49299	Sterimol/B3: 4.34283
Sterimol/B4: 5.1856	Sterimol/L: 15.2541

Surface and Volume Properties
Accessible surface: 500.123	Positive charged surface: 400.018	Negative charged surface: 100.105	Volume: 255.125
Hydrophobic surface: 364.756	Hydrophilic surface: 135.367

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:

MMs00343157
ASINEX-ZINC04497839