MMsINC Database Search


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MMsINC code: MMs01609823

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(NC(C)C)c1cc(N(C)C)ccc1

InChI:

InChI=1/C12H18N2O/c1-9(2)13-12(15)10-6-5-7-11(8-10)14(3)4/h5-9H,1-4H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4708 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.11284	SlogP: 1.8908	Reactive groups: 0

Topological Properties
Globularity: 0.0414109	Sterimol/B1: 2.46272	Sterimol/B2: 4.07927	Sterimol/B3: 4.37404
Sterimol/B4: 4.39099	Sterimol/L: 14.3335

Surface and Volume Properties
Accessible surface: 457.345	Positive charged surface: 334.221	Negative charged surface: 123.124	Volume: 223.625
Hydrophobic surface: 378.784	Hydrophilic surface: 78.561

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

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.