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ENAMINE-ZINC06840494

MMsINC code: MMs01702492

Type: Tautomer
Formula: C₂₅H₂₅N₅

SMILES:

n1c(nc2c(cccc2)c1NC1CCN(CC1)Cc1ccccc1)-c1cccnc1

InChI:

InChI=1/C25H25N5/c1-2-7-19(8-3-1)18-30-15-12-21(13-16-30)27-25-22-10-4-5-11-23(22)28-24(29-25)20-9-6-14-26-17-20/h1-11,14,17,21H,12-13,15-16,18H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7277 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.51 g/mol	logS: -5.88783	SlogP: 5.0347	Reactive groups: 0

Topological Properties
Globularity: 0.0935368	Sterimol/B1: 2.38061	Sterimol/B2: 6.46047	Sterimol/B3: 6.90385
Sterimol/B4: 7.10722	Sterimol/L: 16.9344

Surface and Volume Properties
Accessible surface: 692.101	Positive charged surface: 457.046	Negative charged surface: 225.111	Volume: 398.625
Hydrophobic surface: 632.187	Hydrophilic surface: 59.914

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs01702491
ENAMINE-ZINC06840494