MMsINC Database Search


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MMsINC code: MMs02320180

Type: Ionized
Formula: C₁₀H₂₄NO+

SMILES:

OCCCCC[NH2+]C(CCC)C

InChI:

InChI=1/C10H23NO/c1-3-7-10(2)11-8-5-4-6-9-12/h10-12H,3-9H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.26076 kcal/mol

Physical Properties
Molecular Weight: 174.308 g/mol	logS: -1.10727	SlogP: 0.901	Reactive groups: 0

Topological Properties
Globularity: 0.0482587	Sterimol/B1: 2.49058	Sterimol/B2: 2.80134	Sterimol/B3: 2.98069
Sterimol/B4: 6.28792	Sterimol/L: 15.3017

Surface and Volume Properties
Accessible surface: 457.792	Positive charged surface: 373.615	Negative charged surface: 84.1766	Volume: 213
Hydrophobic surface: 347.356	Hydrophilic surface: 110.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02320179
NCID-ZINC01687481