MMsINC Database Search


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MMsINC code: MMs00153833

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1n(nc(c1)C(=O)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C22H24N4O2/c1-13-6-8-17(10-15(13)3)23-21(27)19-12-20(26(5)25-19)22(28)24-18-9-7-14(2)16(4)11-18/h6-12H,1-5H3,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.144 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -5.85643	SlogP: 4.51758	Reactive groups: 0

Topological Properties
Globularity: 0.0256964	Sterimol/B1: 3.6063	Sterimol/B2: 3.62504	Sterimol/B3: 3.74468
Sterimol/B4: 7.32977	Sterimol/L: 21.5194

Surface and Volume Properties
Accessible surface: 690.759	Positive charged surface: 435.814	Negative charged surface: 254.945	Volume: 373.875
Hydrophobic surface: 585.611	Hydrophilic surface: 105.148

Pharmacophoric Properties
Hydrogen bond donors: 2	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.