MMsINC Database Search


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MMsINC code: MMs00094252

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)C1N(c2c(N1C)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.434 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.08755	SlogP: 3.3755	Reactive groups: 0

Topological Properties
Globularity: 0.22872	Sterimol/B1: 2.23716	Sterimol/B2: 3.57708	Sterimol/B3: 6.2357
Sterimol/B4: 6.38509	Sterimol/L: 13.0507

Surface and Volume Properties
Accessible surface: 493.701	Positive charged surface: 359.749	Negative charged surface: 133.952	Volume: 260.75
Hydrophobic surface: 483.978	Hydrophilic surface: 9.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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.