MMsINC Database Search


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MMsINC code: MMs00854196

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1c2c(nc(-n3nc(cc3C)C)c1Nc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C21H21N5/c1-13-9-10-14(2)19(11-13)23-20-21(26-16(4)12-15(3)25-26)24-18-8-6-5-7-17(18)22-20/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)=128.974 kcal/mol

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

Topological Properties
Globularity: 0.0423444	Sterimol/B1: 2.54195	Sterimol/B2: 4.43958	Sterimol/B3: 6.20814
Sterimol/B4: 7.55752	Sterimol/L: 14.3701

Surface and Volume Properties
Accessible surface: 591.564	Positive charged surface: 362.023	Negative charged surface: 229.541	Volume: 344
Hydrophobic surface: 542.809	Hydrophilic surface: 48.755

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.