MMsINC Database Search


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MMsINC code: MMs03296814

Type: Ionized
Formula: C₁₂H₂₈NO+

SMILES:

OCC([NH2+]C(CCCC)CCCC)C

InChI:

InChI=1/C12H27NO/c1-4-6-8-12(9-7-5-2)13-11(3)10-14/h11-14H,4-10H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4379 kcal/mol

Physical Properties
Molecular Weight: 202.362 g/mol	logS: -2.5766	SlogP: 1.6796	Reactive groups: 0

Topological Properties
Globularity: 0.105425	Sterimol/B1: 3.0695	Sterimol/B2: 3.31255	Sterimol/B3: 3.50732
Sterimol/B4: 6.6885	Sterimol/L: 14.8033

Surface and Volume Properties
Accessible surface: 493.022	Positive charged surface: 401.711	Negative charged surface: 91.3112	Volume: 245.25
Hydrophobic surface: 379.448	Hydrophilic surface: 113.574

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:

MMs03296813
PUBCHEM-ZINC05523613