MMsINC Database Search


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MMsINC code: MMs00118815

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C22H18N2O/c1-15-12-13-18(16(2)14-15)21-19-10-6-7-11-20(19)22(25)24(23-21)17-8-4-3-5-9-17/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.129 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -6.62506	SlogP: 4.71624	Reactive groups: 0

Topological Properties
Globularity: 0.105396	Sterimol/B1: 2.5234	Sterimol/B2: 3.32098	Sterimol/B3: 4.78957
Sterimol/B4: 9.38682	Sterimol/L: 15.4006

Surface and Volume Properties
Accessible surface: 581.181	Positive charged surface: 323.035	Negative charged surface: 258.146	Volume: 328.5
Hydrophobic surface: 547.893	Hydrophilic surface: 33.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.