MMsINC Database Search


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MMsINC code: MMs02766705

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1ccc(\N=C\c3cccc(C)c3O)cc1)cc(cc2)CC

InChI:

InChI=1/C23H20N2O2/c1-3-16-7-12-21-20(13-16)25-23(27-21)17-8-10-19(11-9-17)24-14-18-6-4-5-15(2)22(18)26/h4-14,26H,3H2,1-2H3/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3554 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -7.41295	SlogP: 5.82179	Reactive groups: 0

Topological Properties
Globularity: 0.0174625	Sterimol/B1: 2.26976	Sterimol/B2: 3.55924	Sterimol/B3: 4.24748
Sterimol/B4: 4.95536	Sterimol/L: 21.8263

Surface and Volume Properties
Accessible surface: 664.384	Positive charged surface: 409.758	Negative charged surface: 254.626	Volume: 355
Hydrophobic surface: 557.63	Hydrophilic surface: 106.754

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.