MMsINC Database Search


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MMsINC code: MMs01845098

Type: Tautomer
Formula: C₂₃H₃₂N₄

SMILES:

n1c2c(n(CCN(CC)CC)c1NCc1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C23H32N4/c1-5-26(6-2)15-16-27-22-10-8-7-9-21(22)25-23(27)24-17-19-11-13-20(14-12-19)18(3)4/h7-14,18H,5-6,15-17H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0407 kcal/mol

Physical Properties
Molecular Weight: 364.537 g/mol	logS: -5.92136	SlogP: 5.6464	Reactive groups: 0

Topological Properties
Globularity: 0.0730262	Sterimol/B1: 2.19168	Sterimol/B2: 2.2095	Sterimol/B3: 5.16218
Sterimol/B4: 11.1001	Sterimol/L: 17.9884

Surface and Volume Properties
Accessible surface: 700.336	Positive charged surface: 488.32	Negative charged surface: 212.016	Volume: 397.125
Hydrophobic surface: 585.876	Hydrophilic surface: 114.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01845097
IBS-ZINC02367783