MMsINC Database Search


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MMsINC code: MMs02672210

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C(=O)c1cc(nc2c1cc(cc2)C)-c1ccncc1)CC

InChI:

InChI=1/C18H16N2O2/c1-3-22-18(21)15-11-17(13-6-8-19-9-7-13)20-16-5-4-12(2)10-14(15)16/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8068 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.29332	SlogP: 3.78192	Reactive groups: 0

Topological Properties
Globularity: 0.0128306	Sterimol/B1: 2.427	Sterimol/B2: 2.44843	Sterimol/B3: 2.59866
Sterimol/B4: 10.9478	Sterimol/L: 14.3974

Surface and Volume Properties
Accessible surface: 553.404	Positive charged surface: 362.599	Negative charged surface: 179.698	Volume: 288.625
Hydrophobic surface: 462.643	Hydrophilic surface: 90.761

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.