MMsINC Database Search


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MMsINC code: MMs02342367

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4384 kcal/mol

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

Topological Properties
Globularity: 0.105418	Sterimol/B1: 3.19622	Sterimol/B2: 3.21046	Sterimol/B3: 3.61079
Sterimol/B4: 6.5631	Sterimol/L: 14.8037

Surface and Volume Properties
Accessible surface: 491.437	Positive charged surface: 400.763	Negative charged surface: 90.6746	Volume: 245.375
Hydrophobic surface: 377.559	Hydrophilic surface: 113.878

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:

MMs02342366
NCID-ZINC01716809