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PEAKDALE-ZINC01740436

MMsINC code: MMs02614813

Type: Tautomer
Formula: C₂₆H₃₆N₄

SMILES:

n1c(nc2c(CN(CC2)CC2CCCCC2)c1N1CCCCCC1)-c1ccccc1

InChI:

InChI=1/C26H36N4/c1-2-10-17-30(16-9-1)26-23-20-29(19-21-11-5-3-6-12-21)18-15-24(23)27-25(28-26)22-13-7-4-8-14-22/h4,7-8,13-14,21H,1-3,5-6,9-12,15-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.399 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.602 g/mol	logS: -6.5506	SlogP: 5.72877	Reactive groups: 0

Topological Properties
Globularity: 0.121868	Sterimol/B1: 3.56518	Sterimol/B2: 3.78834	Sterimol/B3: 5.0986
Sterimol/B4: 8.3509	Sterimol/L: 18.3068

Surface and Volume Properties
Accessible surface: 701.713	Positive charged surface: 530.652	Negative charged surface: 166.872	Volume: 425.75
Hydrophobic surface: 680.92	Hydrophilic surface: 20.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02614812
PEAKDALE-ZINC01740436