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MMsINC code: MMs01000819

Type: Tautomer
Formula: C₂₃H₂₈N₄

SMILES:

[nH]1c2c(nc1CCCC)cc(cc2)Cc1cc2nc([nH]c2cc1)CCCC

InChI:

InChI=1/C23H28N4/c1-3-5-7-22-24-18-11-9-16(14-20(18)26-22)13-17-10-12-19-21(15-17)27-23(25-19)8-6-4-2/h9-12,14-15H,3-8,13H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8135 kcal/mol

Physical Properties
Molecular Weight: 360.505 g/mol	logS: -6.78966	SlogP: 5.71511	Reactive groups: 0

Topological Properties
Globularity: 0.0487966	Sterimol/B1: 3.46339	Sterimol/B2: 4.0437	Sterimol/B3: 4.98231
Sterimol/B4: 5.83426	Sterimol/L: 24.0677

Surface and Volume Properties
Accessible surface: 718.32	Positive charged surface: 520.464	Negative charged surface: 197.857	Volume: 380.75
Hydrophobic surface: 586.245	Hydrophilic surface: 132.075

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1

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Parent related molecule:

MMs01000818
CHEMDIV-ZINC06721288