MMsINC Database Search


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MMsINC code: MMs01023585

Type: Neutral
Formula: C₂₂H₂₃N₅

SMILES:

n1c2c(nc(-n3nc(cc3C)C)c1Nc1cc(cc(c1)C)C)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.848 kcal/mol

Physical Properties
Molecular Weight: 357.461 g/mol	logS: -5.12937	SlogP: 5.1012	Reactive groups: 0

Topological Properties
Globularity: 0.0517588	Sterimol/B1: 2.90353	Sterimol/B2: 3.2545	Sterimol/B3: 4.20074
Sterimol/B4: 10.7784	Sterimol/L: 15.8898

Surface and Volume Properties
Accessible surface: 651.068	Positive charged surface: 407.051	Negative charged surface: 244.017	Volume: 361.125
Hydrophobic surface: 595.02	Hydrophilic surface: 56.048

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.