MMsINC Database Search


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MMsINC code: MMs02852678

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

OC(Cc1ccccc1)CNC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6557 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -1.63873	SlogP: 1.58797	Reactive groups: 0

Topological Properties
Globularity: 0.062163	Sterimol/B1: 2.43592	Sterimol/B2: 3.11971	Sterimol/B3: 3.51227
Sterimol/B4: 4.82745	Sterimol/L: 14.6339

Surface and Volume Properties
Accessible surface: 449.799	Positive charged surface: 299.313	Negative charged surface: 150.486	Volume: 216.375
Hydrophobic surface: 357.544	Hydrophilic surface: 92.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02852679
PUBCHEM-ZINC02016763