MMsINC Database Search


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MMsINC code: MMs00241969

Type: Neutral
Formula: C₂₂H₂₄N₆

SMILES:

n1c(nc2n(nnc2c1NCCc1ccccc1)Cc1ccccc1)CCC

InChI:

InChI=1/C22H24N6/c1-2-9-19-24-21(23-15-14-17-10-5-3-6-11-17)20-22(25-19)28(27-26-20)16-18-12-7-4-8-13-18/h3-8,10-13H,2,9,14-16H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9503 kcal/mol

Physical Properties
Molecular Weight: 372.476 g/mol	logS: -5.1323	SlogP: 4.14304	Reactive groups: 0

Topological Properties
Globularity: 0.0806013	Sterimol/B1: 1.969	Sterimol/B2: 3.70265	Sterimol/B3: 4.43053
Sterimol/B4: 9.6559	Sterimol/L: 18.6864

Surface and Volume Properties
Accessible surface: 693.452	Positive charged surface: 437.105	Negative charged surface: 256.347	Volume: 379.625
Hydrophobic surface: 569.674	Hydrophilic surface: 123.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.