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MMsINC code: MMs01870473

Type: Tautomer
Formula: C₂₂H₂₈N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)C1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C22H28N6/c1-3-7-18(8-4-1)16-28-22-20(15-25-28)21(23-17-24-22)27-13-11-26(12-14-27)19-9-5-2-6-10-19/h1,3-4,7-8,15,17,19H,2,5-6,9-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.514 kcal/mol

Physical Properties
Molecular Weight: 376.508 g/mol	logS: -4.75341	SlogP: 3.5957	Reactive groups: 0

Topological Properties
Globularity: 0.0662772	Sterimol/B1: 2.66035	Sterimol/B2: 3.0981	Sterimol/B3: 5.51505
Sterimol/B4: 7.33843	Sterimol/L: 18.3368

Surface and Volume Properties
Accessible surface: 654.02	Positive charged surface: 505.649	Negative charged surface: 144.409	Volume: 378.25
Hydrophobic surface: 568.376	Hydrophilic surface: 85.644

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

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Parent related molecule:

MMs01870472
IBS-ZINC03098847