MMsINC Database Search


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MMsINC code: MMs03133603

Type: Ionized
Formula: C₉H₂₀N₃O₃+

SMILES:

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

InChI:

InChI=1/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)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)=35.7799 kcal/mol

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

Topological Properties
Globularity: 0.0485824	Sterimol/B1: 3.03309	Sterimol/B2: 3.15596	Sterimol/B3: 4.26406
Sterimol/B4: 4.72263	Sterimol/L: 15.1057

Surface and Volume Properties
Accessible surface: 471.12	Positive charged surface: 356.861	Negative charged surface: 114.258	Volume: 219.25
Hydrophobic surface: 200.643	Hydrophilic surface: 270.477

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:

MMs03133602
PUBCHEM-ZINC04556724