MMsINC Database Search


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MMsINC code: MMs03244574

Type: Neutral
Formula: C₂₆H₂₅N₃

SMILES:

n1c2c(cccc2)c(c2c1cccc2)\C=N\c1ccc(NC2CCCCC2)cc1

InChI:

InChI=1/C26H25N3/c1-2-8-20(9-3-1)28-21-16-14-19(15-17-21)27-18-24-22-10-4-6-12-25(22)29-26-13-7-5-11-23(24)26/h4-7,10-18,20,28H,1-3,8-9H2/b27-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.643 kcal/mol

Physical Properties
Molecular Weight: 379.507 g/mol	logS: -7.01244	SlogP: 6.8832	Reactive groups: 0

Topological Properties
Globularity: 0.0420249	Sterimol/B1: 2.43305	Sterimol/B2: 3.77297	Sterimol/B3: 4.32987
Sterimol/B4: 9.57477	Sterimol/L: 18.5352

Surface and Volume Properties
Accessible surface: 685.404	Positive charged surface: 423.263	Negative charged surface: 251.07	Volume: 390.125
Hydrophobic surface: 635.075	Hydrophilic surface: 50.329

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

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Ions/Tautomers related molecules: no related molecules available.