MMsINC Database Search


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MMsINC code: MMs02663735

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C16H18N2O2/c1-11-4-6-14(7-5-11)20-13(3)16(19)18-15-10-12(2)8-9-17-15/h4-10,13H,1-3H3,(H,17,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5023 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.75986	SlogP: 3.10444	Reactive groups: 0

Topological Properties
Globularity: 0.038208	Sterimol/B1: 2.55563	Sterimol/B2: 3.17958	Sterimol/B3: 4.86285
Sterimol/B4: 5.0927	Sterimol/L: 17.8329

Surface and Volume Properties
Accessible surface: 542.401	Positive charged surface: 346.105	Negative charged surface: 196.296	Volume: 274.875
Hydrophobic surface: 462.46	Hydrophilic surface: 79.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.