MMsINC Database Search


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MMsINC code: MMs03107856

Type: Neutral
Formula: C₂₁H₁₉N₅

SMILES:

n1c(nc2c(cccc2)c1Nc1ccncc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H19N5/c1-26(2)17-9-7-15(8-10-17)20-24-19-6-4-3-5-18(19)21(25-20)23-16-11-13-22-14-12-16/h3-14H,1-2H3,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.217 kcal/mol

Physical Properties
Molecular Weight: 341.418 g/mol	logS: -5.42093	SlogP: 4.5014	Reactive groups: 0

Topological Properties
Globularity: 0.0168252	Sterimol/B1: 2.60428	Sterimol/B2: 3.01888	Sterimol/B3: 5.08174
Sterimol/B4: 8.35457	Sterimol/L: 15.9779

Surface and Volume Properties
Accessible surface: 603.401	Positive charged surface: 414.226	Negative charged surface: 178.419	Volume: 338.125
Hydrophobic surface: 543.657	Hydrophilic surface: 59.744

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.