MMsINC Database Search


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MMsINC code: MMs01023590

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1c2c(nc(-n3nc(cc3C)C)c1Nc1ccccc1C)cc(cc2)C

InChI:

InChI=1/C21H21N5/c1-13-9-10-18-19(11-13)24-21(26-16(4)12-15(3)25-26)20(23-18)22-17-8-6-5-7-14(17)2/h5-12H,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.263 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.342	SlogP: 4.79278	Reactive groups: 0

Topological Properties
Globularity: 0.017916	Sterimol/B1: 2.63142	Sterimol/B2: 2.8418	Sterimol/B3: 6.63687
Sterimol/B4: 6.97448	Sterimol/L: 14.7602

Surface and Volume Properties
Accessible surface: 599.083	Positive charged surface: 367.629	Negative charged surface: 231.454	Volume: 343.25
Hydrophobic surface: 548.141	Hydrophilic surface: 50.942

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.