MMsINC Database Search


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MMsINC code: MMs03236021

Type: Neutral
Formula: C₂₂H₂₅N₅

SMILES:

n1n(c(C)c(C(n2nnc3c2cccc3)(CC)CC)c1C)-c1ccccc1

InChI:

InChI=1/C22H25N5/c1-5-22(6-2,27-20-15-11-10-14-19(20)23-25-27)21-16(3)24-26(17(21)4)18-12-8-7-9-13-18/h7-15H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.461 kcal/mol

Physical Properties
Molecular Weight: 359.477 g/mol	logS: -4.65722	SlogP: 5.10894	Reactive groups: 0

Topological Properties
Globularity: 0.111853	Sterimol/B1: 2.52943	Sterimol/B2: 3.64495	Sterimol/B3: 6.03731
Sterimol/B4: 6.16331	Sterimol/L: 17.857

Surface and Volume Properties
Accessible surface: 586.258	Positive charged surface: 320.763	Negative charged surface: 265.495	Volume: 360.375
Hydrophobic surface: 507.794	Hydrophilic surface: 78.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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.