MMsINC Database Search


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MMsINC code: MMs02215591

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1ccccc1CC)NC(C)C

InChI:

InChI=1/C12H18N2O/c1-4-10-7-5-6-8-11(10)14-12(15)13-9(2)3/h5-9H,4H2,1-3H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9355 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.7583	SlogP: 2.77887	Reactive groups: 0

Topological Properties
Globularity: 0.0825528	Sterimol/B1: 2.53202	Sterimol/B2: 2.88207	Sterimol/B3: 3.85444
Sterimol/B4: 7.51943	Sterimol/L: 13.108

Surface and Volume Properties
Accessible surface: 458.56	Positive charged surface: 303.166	Negative charged surface: 155.394	Volume: 221
Hydrophobic surface: 351.824	Hydrophilic surface: 106.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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.