MMsINC Database Search


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MMsINC code: MMs01718170

Type: Neutral
Formula: C₂₁H₁₉N₇

SMILES:

n1c(nc2c(cccc2)c1N1CCN(CC1)c1ncccn1)-c1cccnc1

InChI:

InChI=1/C21H19N7/c1-2-7-18-17(6-1)20(26-19(25-18)16-5-3-8-22-15-16)27-11-13-28(14-12-27)21-23-9-4-10-24-21/h1-10,15H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.124 kcal/mol

Physical Properties
Molecular Weight: 369.432 g/mol	logS: -5.1758	SlogP: 2.8084	Reactive groups: 0

Topological Properties
Globularity: 0.0539278	Sterimol/B1: 2.43764	Sterimol/B2: 3.46846	Sterimol/B3: 3.71368
Sterimol/B4: 10.7705	Sterimol/L: 17.9677

Surface and Volume Properties
Accessible surface: 636.997	Positive charged surface: 467.537	Negative charged surface: 159.803	Volume: 351.75
Hydrophobic surface: 551.848	Hydrophilic surface: 85.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.