MMsINC Database Search


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MMsINC code: MMs00860257

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)-c1nc(Nc2ccc(N(C)C)cc2)c2c(n1)cccc2

InChI:

InChI=1/C23H22N4O/c1-27(2)18-12-10-17(11-13-18)24-23-20-6-4-5-7-21(20)25-22(26-23)16-8-14-19(28-3)15-9-16/h4-15H,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.077 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.72945	SlogP: 5.115	Reactive groups: 0

Topological Properties
Globularity: 0.034331	Sterimol/B1: 2.52443	Sterimol/B2: 4.06942	Sterimol/B3: 5.83441
Sterimol/B4: 8.91027	Sterimol/L: 16.417

Surface and Volume Properties
Accessible surface: 650.403	Positive charged surface: 444.152	Negative charged surface: 195.937	Volume: 368.75
Hydrophobic surface: 598.241	Hydrophilic surface: 52.162

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.