MMsINC Database Search


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MMsINC code: MMs02350794

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

OC(Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C12H19NO/c1-13(2)9-8-12(14)10-11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8993 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -1.31703	SlogP: 1.54167	Reactive groups: 0

Topological Properties
Globularity: 0.0686447	Sterimol/B1: 2.51282	Sterimol/B2: 2.91808	Sterimol/B3: 3.7101
Sterimol/B4: 4.68395	Sterimol/L: 14.6841

Surface and Volume Properties
Accessible surface: 443.193	Positive charged surface: 336.142	Negative charged surface: 107.052	Volume: 218
Hydrophobic surface: 409.889	Hydrophilic surface: 33.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs02350795
NCID-ZINC01727181