MMsINC Database Search


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MMsINC code: MMs02747896

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O1CCOc2c1cc(\N=C\c1cc3c4c(n(c3cc1)CC)cccc4)cc2

InChI:

InChI=1/C23H20N2O2/c1-2-25-20-6-4-3-5-18(20)19-13-16(7-9-21(19)25)15-24-17-8-10-22-23(14-17)27-12-11-26-22/h3-10,13-15H,2,11-12H2,1H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7161 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -5.91702	SlogP: 5.6026	Reactive groups: 0

Topological Properties
Globularity: 0.0230912	Sterimol/B1: 2.4213	Sterimol/B2: 2.4991	Sterimol/B3: 4.03494
Sterimol/B4: 8.22657	Sterimol/L: 19.7617

Surface and Volume Properties
Accessible surface: 634.653	Positive charged surface: 409.818	Negative charged surface: 214.933	Volume: 352.125
Hydrophobic surface: 575.294	Hydrophilic surface: 59.359

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.