MMsINC Database Search


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MMsINC code: MMs01178723

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

o1cccc1C(=O)N(Cc1n(c2c(c1)cccc2)C)c1ccccc1

InChI:

InChI=1/C21H18N2O2/c1-22-18(14-16-8-5-6-11-19(16)22)15-23(17-9-3-2-4-10-17)21(24)20-12-7-13-25-20/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8509 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.10518	SlogP: 5.2439	Reactive groups: 0

Topological Properties
Globularity: 0.155081	Sterimol/B1: 3.08705	Sterimol/B2: 3.7849	Sterimol/B3: 4.34082
Sterimol/B4: 7.63323	Sterimol/L: 14.2238

Surface and Volume Properties
Accessible surface: 562.248	Positive charged surface: 334.865	Negative charged surface: 221.906	Volume: 328.25
Hydrophobic surface: 526.951	Hydrophilic surface: 35.297

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.