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MMsINC code: MMs03894289

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(c1cc2c([nH]c(-c3cccnc3)c2CCCCN)cc1)c1ccccc1

InChI:

InChI=1/C23H23N3O/c24-13-5-4-10-20-21-15-19(27-18-8-2-1-3-9-18)11-12-22(21)26-23(20)17-7-6-14-25-16-17/h1-3,6-9,11-12,14-16,26H,4-5,10,13,24H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7626 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -4.72446	SlogP: 5.30357	Reactive groups: 0

Topological Properties
Globularity: 0.0973548	Sterimol/B1: 2.4645	Sterimol/B2: 5.4166	Sterimol/B3: 5.46284
Sterimol/B4: 6.55634	Sterimol/L: 17.093

Surface and Volume Properties
Accessible surface: 664.563	Positive charged surface: 443.709	Negative charged surface: 216.945	Volume: 365.375
Hydrophobic surface: 559.292	Hydrophilic surface: 105.271

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03894290
PUBCHEM-ZINC06896736