MMsINC Database Search


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MMsINC code: MMs00323033

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

OCC[NH2+]C1CCCc2c1cccc2

InChI:

InChI=1/C12H17NO/c14-9-8-13-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12-14H,3,5,7-9H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.76 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.79931	SlogP: 0.71517	Reactive groups: 0

Topological Properties
Globularity: 0.0721813	Sterimol/B1: 2.71352	Sterimol/B2: 3.08049	Sterimol/B3: 3.17265
Sterimol/B4: 7.09488	Sterimol/L: 12.0404

Surface and Volume Properties
Accessible surface: 417.453	Positive charged surface: 315.722	Negative charged surface: 101.731	Volume: 206.875
Hydrophobic surface: 355.721	Hydrophilic surface: 61.732

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:

MMs00323032
ASINEX-ZINC04290964