MMsINC Database Search


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MMsINC code: MMs01971433

Type: Tautomer
Formula: C₁₈H₂₂N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)CC)Cc1ccccc1

InChI:

InChI=1/C18H22N6/c1-2-22-8-10-23(11-9-22)17-16-12-21-24(18(16)20-14-19-17)13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.82 kcal/mol

Physical Properties
Molecular Weight: 322.416 g/mol	logS: -3.60948	SlogP: 2.2829	Reactive groups: 0

Topological Properties
Globularity: 0.0815805	Sterimol/B1: 2.6171	Sterimol/B2: 3.55053	Sterimol/B3: 4.7796
Sterimol/B4: 7.27274	Sterimol/L: 16.4217

Surface and Volume Properties
Accessible surface: 591.36	Positive charged surface: 447.88	Negative charged surface: 137.788	Volume: 324
Hydrophobic surface: 482.723	Hydrophilic surface: 108.637

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01971432
IBS-ZINC06760791