MMsINC Database Search


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MMsINC code: MMs01678789

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)Cc1c(c2c(nc1C)cccc2)C)C

InChI:

InChI=1/C23H22N4O2/c1-14-16-8-4-6-10-19(16)24-15(2)18(14)12-22(28)27(3)13-21-25-20-11-7-5-9-17(20)23(29)26-21/h4-11H,12-13H2,1-3H3,(H,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.677 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.46325	SlogP: 3.32611	Reactive groups: 0

Topological Properties
Globularity: 0.101421	Sterimol/B1: 2.9228	Sterimol/B2: 3.71129	Sterimol/B3: 4.70506
Sterimol/B4: 7.16884	Sterimol/L: 17.0884

Surface and Volume Properties
Accessible surface: 633.312	Positive charged surface: 398.082	Negative charged surface: 229.919	Volume: 374.375
Hydrophobic surface: 517.078	Hydrophilic surface: 116.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.