MMsINC Database Search


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MMsINC code: MMs03919022

Type: Ionized
Formula: C₉H₂₀N₃O₂+

SMILES:

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

InChI:

InChI=1/C9H19N3O2/c1-7(13)12-8(9(14)11-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,14)(H,12,13)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5004 kcal/mol

Physical Properties
Molecular Weight: 202.278 g/mol	logS: -0.21532	SlogP: -1.3507	Reactive groups: 0

Topological Properties
Globularity: 0.0810768	Sterimol/B1: 2.03915	Sterimol/B2: 3.09788	Sterimol/B3: 3.32328
Sterimol/B4: 8.78944	Sterimol/L: 13.4903

Surface and Volume Properties
Accessible surface: 464.413	Positive charged surface: 385.34	Negative charged surface: 79.073	Volume: 212.875
Hydrophobic surface: 294.341	Hydrophilic surface: 170.072

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

search links for this molecule:

Parent related molecule:

MMs03919021
SIAL-ZINC04534004