MMsINC Database Search


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MMsINC code: MMs01825057

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O(C)c1ccc(cc1)CCn1c2nc3c(nc2c(C(=O)NCC=C)c1N)cccc3

InChI:

InChI=1/C23H23N5O2/c1-3-13-25-23(29)19-20-22(27-18-7-5-4-6-17(18)26-20)28(21(19)24)14-12-15-8-10-16(30-2)11-9-15/h3-11H,1,12-14,24H2,2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.004 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -5.10066	SlogP: 3.60017	Reactive groups: 0

Topological Properties
Globularity: 0.0424663	Sterimol/B1: 3.49844	Sterimol/B2: 4.22686	Sterimol/B3: 5.7265
Sterimol/B4: 8.78213	Sterimol/L: 19.0647

Surface and Volume Properties
Accessible surface: 725.647	Positive charged surface: 459.504	Negative charged surface: 266.143	Volume: 389.625
Hydrophobic surface: 532.911	Hydrophilic surface: 192.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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.