MMsINC Database Search


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MMsINC code: MMs00588363

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

Oc1ccccc1C1Nc2c(cccc2)C(=O)N1c1ccc(cc1)C

InChI:

InChI=1/C21H18N2O2/c1-14-10-12-15(13-11-14)23-20(17-7-3-5-9-19(17)24)22-18-8-4-2-6-16(18)21(23)25/h2-13,20,22,24H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.362 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.95478	SlogP: 4.56722	Reactive groups: 0

Topological Properties
Globularity: 0.179508	Sterimol/B1: 3.80597	Sterimol/B2: 3.92945	Sterimol/B3: 4.39214
Sterimol/B4: 6.50061	Sterimol/L: 15.001

Surface and Volume Properties
Accessible surface: 561.922	Positive charged surface: 326.112	Negative charged surface: 235.81	Volume: 323.125
Hydrophobic surface: 487.335	Hydrophilic surface: 74.587

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