MMsINC Database Search


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MMsINC code: MMs01023558

Type: Neutral
Formula: C₂₂H₂₃N₅

SMILES:

n1c2c(nc(-n3nc(cc3C)C)c1Nc1c(cc(cc1C)C)C)cccc2

InChI:

InChI=1/C22H23N5/c1-13-10-14(2)20(15(3)11-13)25-21-22(27-17(5)12-16(4)26-27)24-19-9-7-6-8-18(19)23-21/h6-12H,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.263 kcal/mol

Physical Properties
Molecular Weight: 357.461 g/mol	logS: -4.50247	SlogP: 5.1012	Reactive groups: 0

Topological Properties
Globularity: 0.113421	Sterimol/B1: 4.09859	Sterimol/B2: 4.68013	Sterimol/B3: 6.51183
Sterimol/B4: 7.74237	Sterimol/L: 15.1002

Surface and Volume Properties
Accessible surface: 643.017	Positive charged surface: 389.233	Negative charged surface: 253.784	Volume: 362.625
Hydrophobic surface: 599.915	Hydrophilic surface: 43.102

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.