MMsINC Database Search


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MMsINC code: MMs00902148

Type: Ionized
Formula: C₉H₂₀N₃O₃+

SMILES:

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

InChI:

InChI=1/C9H19N3O3/c1-6(11)8(13)12-7(9(14)15)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/p+1/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5264 kcal/mol

Physical Properties
Molecular Weight: 218.277 g/mol	logS: -0.28586	SlogP: -3.7363	Reactive groups: 0

Topological Properties
Globularity: 0.0761397	Sterimol/B1: 2.21663	Sterimol/B2: 2.64301	Sterimol/B3: 4.55153
Sterimol/B4: 6.07642	Sterimol/L: 14.559

Surface and Volume Properties
Accessible surface: 469.746	Positive charged surface: 361.409	Negative charged surface: 108.337	Volume: 217.875
Hydrophobic surface: 195.121	Hydrophilic surface: 274.625

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

search links for this molecule:

Parent related molecule:

MMs00902147
CHEMDIV-ZINC03014479