MMsINC Database Search


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MMsINC code: MMs03409446

Type: Neutral
Formula: C₂₂H₃₀N₆

SMILES:

n1c(N)c2nc(N(C)c3cc(CCCC)c(cc3)CCCC)ccc2nc1N

InChI:

InChI=1/C22H30N6/c1-4-6-8-15-10-11-17(14-16(15)9-7-5-2)28(3)19-13-12-18-20(26-19)21(23)27-22(24)25-18/h10-14H,4-9H2,1-3H3,(H4,23,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4418 kcal/mol

Physical Properties
Molecular Weight: 378.524 g/mol	logS: -7.30153	SlogP: 4.64224	Reactive groups: 0

Topological Properties
Globularity: 0.196578	Sterimol/B1: 2.36404	Sterimol/B2: 4.51039	Sterimol/B3: 7.1577
Sterimol/B4: 7.94699	Sterimol/L: 17.4191

Surface and Volume Properties
Accessible surface: 717.079	Positive charged surface: 532.624	Negative charged surface: 184.454	Volume: 391.25
Hydrophobic surface: 472.758	Hydrophilic surface: 244.321

Pharmacophoric Properties
Hydrogen bond donors: 2	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.