MMsINC Database Search


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MMsINC code: MMs02865530

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C1Nc2ncc(cc2CC1)CCC(=O)N(Cc1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C22H24N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2519 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -2.64122	SlogP: 3.67474	Reactive groups: 0

Topological Properties
Globularity: 0.0689992	Sterimol/B1: 2.49304	Sterimol/B2: 4.54373	Sterimol/B3: 5.58199
Sterimol/B4: 6.10385	Sterimol/L: 19.1564

Surface and Volume Properties
Accessible surface: 657.115	Positive charged surface: 468.192	Negative charged surface: 184.172	Volume: 368.875
Hydrophobic surface: 519.973	Hydrophilic surface: 137.142

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.