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MMsINC code: MMs01180100

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)CCc1ccccc1)c1n(cnc1)C

InChI:

InChI=1/C23H22N4O/c1-26-17-24-15-22(26)23(28)27(12-11-18-7-3-2-4-8-18)16-19-13-20-9-5-6-10-21(20)25-14-19/h2-10,13-15,17H,11-12,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.327 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.26198	SlogP: 4.47897	Reactive groups: 0

Topological Properties
Globularity: 0.116675	Sterimol/B1: 2.24224	Sterimol/B2: 3.20024	Sterimol/B3: 4.45702
Sterimol/B4: 11.5152	Sterimol/L: 15.2334

Surface and Volume Properties
Accessible surface: 633.709	Positive charged surface: 406.469	Negative charged surface: 221.204	Volume: 365.625
Hydrophobic surface: 565.892	Hydrophilic surface: 67.817

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.