MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02865103

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

OC1(N(C(=O)c2c1cccc2)c1nccc(c1)C)c1ccccc1

InChI:

InChI=1/C20H16N2O2/c1-14-11-12-21-18(13-14)22-19(23)16-9-5-6-10-17(16)20(22,24)15-7-3-2-4-8-15/h2-13,24H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1063 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -4.51964	SlogP: 3.55532	Reactive groups: 0

Topological Properties
Globularity: 0.143727	Sterimol/B1: 3.95109	Sterimol/B2: 3.99668	Sterimol/B3: 4.42095
Sterimol/B4: 7.57962	Sterimol/L: 14.2466

Surface and Volume Properties
Accessible surface: 540.347	Positive charged surface: 313.131	Negative charged surface: 227.216	Volume: 305.75
Hydrophobic surface: 477.501	Hydrophilic surface: 62.846

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.