MMsINC Database Search


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MMsINC code: MMs01562947

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1cc(ccc1)C)c1cc(N(C)C)ccc1

InChI:

InChI=1/C16H18N2O/c1-12-6-4-8-14(10-12)17-16(19)13-7-5-9-15(11-13)18(2)3/h4-11H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1888 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.7562	SlogP: 3.31332	Reactive groups: 0

Topological Properties
Globularity: 0.022452	Sterimol/B1: 2.33939	Sterimol/B2: 3.60302	Sterimol/B3: 4.07845
Sterimol/B4: 5.19772	Sterimol/L: 16.5103

Surface and Volume Properties
Accessible surface: 507.206	Positive charged surface: 342.432	Negative charged surface: 164.774	Volume: 263.75
Hydrophobic surface: 470.022	Hydrophilic surface: 37.184

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.