MMsINC Database Search


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MMsINC code: MMs00605305

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1nccc(c1)C)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9755 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.38627	SlogP: 3.76572	Reactive groups: 0

Topological Properties
Globularity: 0.0284975	Sterimol/B1: 2.34157	Sterimol/B2: 3.59889	Sterimol/B3: 3.6435
Sterimol/B4: 6.05809	Sterimol/L: 16.5283

Surface and Volume Properties
Accessible surface: 515.049	Positive charged surface: 337.771	Negative charged surface: 177.278	Volume: 264.875
Hydrophobic surface: 421.426	Hydrophilic surface: 93.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.