MMsINC Database Search


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MMsINC code: MMs00869701

Type: Neutral
Formula: C₂₂H₂₉N₅

SMILES:

n1c(C)c(CC)c(nc1-n1nc(cc1C)C)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C22H29N5/c1-6-8-9-18-10-12-19(13-11-18)24-21-20(7-2)17(5)23-22(25-21)27-16(4)14-15(3)26-27/h10-14H,6-9H2,1-5H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3088 kcal/mol

Physical Properties
Molecular Weight: 363.509 g/mol	logS: -6.61041	SlogP: 5.2361	Reactive groups: 0

Topological Properties
Globularity: 0.0441247	Sterimol/B1: 2.48021	Sterimol/B2: 4.56111	Sterimol/B3: 6.42608
Sterimol/B4: 7.77147	Sterimol/L: 17.7421

Surface and Volume Properties
Accessible surface: 684.698	Positive charged surface: 463.431	Negative charged surface: 221.267	Volume: 385.125
Hydrophobic surface: 598.808	Hydrophilic surface: 85.89

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.