MMsINC Database Search


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MMsINC code: MMs00615422

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(NC(CC(C)C)c1ccccc1)N

InChI:

InChI=1/C12H18N2O/c1-9(2)8-11(14-12(13)15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H3,13,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.20952 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -3.03764	SlogP: 2.5376	Reactive groups: 0

Topological Properties
Globularity: 0.233086	Sterimol/B1: 2.52509	Sterimol/B2: 2.66322	Sterimol/B3: 4.62178
Sterimol/B4: 7.28864	Sterimol/L: 12.3966

Surface and Volume Properties
Accessible surface: 443.895	Positive charged surface: 290.773	Negative charged surface: 153.122	Volume: 221.625
Hydrophobic surface: 295.493	Hydrophilic surface: 148.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.