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MMsINC code: MMs03228894

Type: Neutral
Formula: C₂₃H₂₈N₂O

SMILES:

O=C(N1c2c(cccc2)C(Nc2ccccc2)=CC1C)CCCCCC

InChI:

InChI=1/C23H28N2O/c1-3-4-5-9-16-23(26)25-18(2)17-21(20-14-10-11-15-22(20)25)24-19-12-7-6-8-13-19/h6-8,10-15,17-18,24H,3-5,9,16H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1218 kcal/mol

Physical Properties
Molecular Weight: 348.49 g/mol	logS: -6.36277	SlogP: 5.8451	Reactive groups: 0

Topological Properties
Globularity: 0.119141	Sterimol/B1: 4.11114	Sterimol/B2: 4.55658	Sterimol/B3: 5.19576
Sterimol/B4: 6.12912	Sterimol/L: 18.7504

Surface and Volume Properties
Accessible surface: 664.679	Positive charged surface: 446.011	Negative charged surface: 218.668	Volume: 371.375
Hydrophobic surface: 572.552	Hydrophilic surface: 92.127

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

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Ions/Tautomers related molecules: no related molecules available.