MMsINC Database Search


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MMsINC code: MMs02204325

Type: Tautomer
Formula: C₂₆H₂₆N₄

SMILES:

n1c2c(cc(cc2)-c2ccccc2)c(Nc2ccc(N3CCN(CC3)C)cc2)cc1

InChI:

InChI=1/C26H26N4/c1-29-15-17-30(18-16-29)23-10-8-22(9-11-23)28-26-13-14-27-25-12-7-21(19-24(25)26)20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.194 kcal/mol

Physical Properties
Molecular Weight: 394.522 g/mol	logS: -5.99426	SlogP: 5.3972	Reactive groups: 0

Topological Properties
Globularity: 0.0242501	Sterimol/B1: 3.4784	Sterimol/B2: 3.53488	Sterimol/B3: 5.28409
Sterimol/B4: 6.04323	Sterimol/L: 21.5932

Surface and Volume Properties
Accessible surface: 693.237	Positive charged surface: 465.955	Negative charged surface: 210.055	Volume: 401.875
Hydrophobic surface: 646.217	Hydrophilic surface: 47.02

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: 0

search links for this molecule:

Parent related molecule:

MMs02204324
NANOSIN-ZINC04253160